(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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

C47H92ClN9O14 — CID 160530443

About (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride

(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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (PubChem CID 160530443) has the molecular formula C47H92ClN9O14 and a molecular weight of 1042.75 g/mol. Its IUPAC name is (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
• PubChem CID: 160530443
• Molecular Formula: C47H92ClN9O14
• Molecular Weight: 1042.75 g/mol
• Exact Mass: 1041.65
• IUPAC Name: (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
• SMILES: C.CC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.NCC(=O)N1CCOCC1
• InChI: InChI=1S/C17H31N3O5.C12H23N3O3.C11H21NO4.C6H12N2O2.CH4.ClH/c1-6-12(2)14(19-16(23)25-17(3,4)5)15(22)18-11-13(21)20-7-9-24-10-8-20;1-3-9(2)11(13)12(17)14-8-10(16)15-4-6-18-7-5-15;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;7-5-6(9)8-1-3-10-4-2-8;;/h12,14H,6-11H2,1-5H3,(H,18,22)(H,19,23);9,11H,3-8,13H2,1-2H3,(H,14,17);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-5,7H2;1H4;1H/t12-,14-;9-,11-;7-,8-;;;/m000.../s1
• InChIKey: ZIDLNZAGGHMMNP-YYIQQPLJSA-N
• XLogP: 2.11
• TPSA: 312.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.75
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?

The IUPAC name of (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride (CID 160530443) is (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride.

What is the SMILES notation for (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?

The canonical SMILES for (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is C.CC[C@H](C)[C@H](N)C(=O)NCC(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.NCC(=O)N1CCOCC1.

What is the InChIKey of (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?

The InChIKey is ZIDLNZAGGHMMNP-YYIQQPLJSA-N. The full InChI is InChI=1S/C17H31N3O5.C12H23N3O3.C11H21NO4.C6H12N2O2.CH4.ClH/c1-6-12(2)14(19-16(23)25-17(3,4)5)15(22)18-11-13(21)20-7-9-24-10-8-20;1-3-9(2)11(13)12(17)14-8-10(16)15-4-6-18-7-5-15;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;7-5-6(9)8-1-3-10-4-2-8;;/h12,14H,6-11H2,1-5H3,(H,18,22)(H,19,23);9,11H,3-8,13H2,1-2H3,(H,14,17);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-5,7H2;1H4;1H/t12-,14-;9-,11-;7-,8-;;;/m000.../s1.

What are the key properties of (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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride?

(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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride has a molecular weight of 1042.75 g/mol, XLogP of 2.11, 16 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-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;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 160530443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).