(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride

C49H100ClN9O11 — CID 159336559

IUPAC(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCC(CN)N1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl
InChIInChI=1S/C18H35N3O4.C13H27N3O2.C11H21NO4.C7H16N2O.ClH/c1-7-13(2)15(20-17(23)25-18(4,5)6)16(22)19-12-14(3)21-8-10-24-11-9-21;1-4-10(2)12(14)13(17)15-9-11(3)16-5-7-18-8-6-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(6-8)9-2-4-10-5-3-9;/h13-15H,7-12H2,1-6H3,(H,19,22)(H,20,23);10-12H,4-9,14H2,1-3H3,(H,15,17);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3;1H/t13-,14?,15-;10-,11?,12-;7-,8-;;/m000../s1
InChIKeyBGNADAGSIXACJR-VCNSDDLASA-N
MW1026.84 g/mol
LogP4.06
Rot. Bonds19

About (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride

(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride (PubChem CID 159336559) has the molecular formula C49H100ClN9O11 and a molecular weight of 1026.84 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
PubChem CID159336559
Molecular FormulaC49H100ClN9O11
Molecular Weight1026.84 g/mol
Exact Mass1025.72
IUPAC Name(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
SMILESCC(CN)N1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl
InChIInChI=1S/C18H35N3O4.C13H27N3O2.C11H21NO4.C7H16N2O.ClH/c1-7-13(2)15(20-17(23)25-18(4,5)6)16(22)19-12-14(3)21-8-10-24-11-9-21;1-4-10(2)12(14)13(17)15-9-11(3)16-5-7-18-8-6-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(6-8)9-2-4-10-5-3-9;/h13-15H,7-12H2,1-6H3,(H,19,22)(H,20,23);10-12H,4-9,14H2,1-3H3,(H,15,17);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3;1H/t13-,14?,15-;10-,11?,12-;7-,8-;;/m000../s1
InChIKeyBGNADAGSIXACJR-VCNSDDLASA-N
XLogP4.06
TPSA261.61 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.84
LogP ≤ 54.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride with MolForge

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Related Compounds

Decatransin
CID 166642447
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-yl-2-oxoethyl)pentanamide;2-amino-1-morpholin-4-ylethanone;tert-butyl N-[(2S,3S)-3-methyl-1-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 160098418
tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5-oxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;(2S)-1-morpholin-4-ylpropan-2-amine
CID 123609810
2-amino-3-methyl-N-(2-morpholin-4-yl-2-oxoethyl)pentanamide;2-amino-3-methyl-N-(1-morpholin-4-yl-1-oxopropan-2-yl)pentanamide;2-amino-3-methyl-N-(1-morpholin-4-ylpropan-2-yl)pentanamide
CID 142295488
2-aminoethanol;2-amino-3-methyl-N-(2-morpholin-4-ylethyl)pentanamide;2-amino-3-methylpentanoic acid;2-morpholin-4-ylethanamine;propan-1-amine
CID 157279934
(2S,3S)-2-amino-N-(1,1-dideuterio-2-morpholin-4-ylethyl)-3-methylpentanamide;2-bromoacetamide;tert-butyl N-[(2S,3S)-1-[(1,1-dideuterio-2-morpholin-4-ylethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;bis(1,1-dideuterio-2-morpholin-4-ylethanamine);ethyl 2-morpholin-4-ylacetate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;morpholine;2-morpholin-4-ylacetamide;hydrochloride
CID 157746880
1-(dimethylamino)-4,4-dimethylpentan-2-one;N-[2-(dimethylamino)ethyl]-2,2-dimethylpropanamide;4,4-dimethyl-1-(methylamino)pentan-2-one;N,N-dimethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine;2,2-dimethylpropanoic acid;methyl 2,2-dimethylpropanoate;methyl 2-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate;N-methyl-2-[(2-methylpropan-2-yl)oxy]ethanamine;2-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetic acid;1-methyl-4-[(2-methylpropan-2-yl)oxymethyl]piperidine;4-[2-[(2-methylpropan-2-yl)oxy]ethyl]morpholine;4-[(2-methylpropan-2-yl)oxymethyl]piperidine
CID 158335975
CID 158341880
CID 158341880
3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate
CID 158912599
(2S,3S)-2-amino-N-(1,1-dideuterio-2-morpholin-4-ylethyl)-3-methylpentanamide;2-bromoacetamide;tert-butyl N-[(2S,3S)-1-[(1,1-dideuterio-2-morpholin-4-ylethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate;bis(1,1-dideuterio-2-morpholin-4-ylethanamine);ethyl 2-bromoacetate;ethyl 2-morpholin-4-ylacetate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;morpholine;2-morpholin-4-ylacetamide;hydrochloride
CID 159107056
1-amino-5-morpholin-4-ylpentan-2-one;tert-butyl N-(5-morpholin-4-yl-2-oxopentyl)carbamate;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-morpholin-4-ylethanamine;hydrochloride
CID 159911179
H-Ile-Gly-morpholide.Boc-Ile-Gly-morpholide.H-Gly-morpholide.Boc-Ile-OH.HCl
CID 160075342

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride?
The IUPAC name of (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride (CID 159336559) is (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride is CC(CN)N1CCOCC1.CC[C@H](C)[C@H](N)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(C)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride?
The InChIKey is BGNADAGSIXACJR-VCNSDDLASA-N. The full InChI is InChI=1S/C18H35N3O4.C13H27N3O2.C11H21NO4.C7H16N2O.ClH/c1-7-13(2)15(20-17(23)25-18(4,5)6)16(22)19-12-14(3)21-8-10-24-11-9-21;1-4-10(2)12(14)13(17)15-9-11(3)16-5-7-18-8-6-16;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-7(6-8)9-2-4-10-5-3-9;/h13-15H,7-12H2,1-6H3,(H,19,22)(H,20,23);10-12H,4-9,14H2,1-3H3,(H,15,17);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);7H,2-6,8H2,1H3;1H/t13-,14?,15-;10-,11?,12-;7-,8-;;/m000../s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride?
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride has a molecular weight of 1026.84 g/mol, XLogP of 4.06, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 159336559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).