(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C37H69N5O11 — CID 123409710

IUPAC(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)N1CCOCC1
InChIInChI=1S/C19H34N2O5.C11H21NO4.C7H14N2O2/c1-7-13(2)16(20-18(24)26-19(4,5)6)15(22)12-14(3)17(23)21-8-10-25-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-6(8)7(10)9-2-4-11-5-3-9/h13-14,16H,7-12H2,1-6H3,(H,20,24);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,2-5,8H2,1H3/t13-,14+,16-;7-,8-;6-/m000/s1
InChIKeyALOCCDBDWLHTEE-UIQJQPTHSA-N
MW759.98 g/mol
LogP3.58
Rot. Bonds12

About (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 123409710) has the molecular formula C37H69N5O11 and a molecular weight of 759.98 g/mol. Its IUPAC name is (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID123409710
Molecular FormulaC37H69N5O11
Molecular Weight759.98 g/mol
Exact Mass759.50
IUPAC Name(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)N1CCOCC1
InChIInChI=1S/C19H34N2O5.C11H21NO4.C7H14N2O2/c1-7-13(2)16(20-18(24)26-19(4,5)6)15(22)12-14(3)17(23)21-8-10-25-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-6(8)7(10)9-2-4-11-5-3-9/h13-14,16H,7-12H2,1-6H3,(H,20,24);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,2-5,8H2,1H3/t13-,14+,16-;7-,8-;6-/m000/s1
InChIKeyALOCCDBDWLHTEE-UIQJQPTHSA-N
XLogP3.58
TPSA216.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 123409710) is (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@@H](C)C(=O)N1CCOCC1.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](N)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is ALOCCDBDWLHTEE-UIQJQPTHSA-N. The full InChI is InChI=1S/C19H34N2O5.C11H21NO4.C7H14N2O2/c1-7-13(2)16(20-18(24)26-19(4,5)6)15(22)12-14(3)17(23)21-8-10-25-11-9-21;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-6(8)7(10)9-2-4-11-5-3-9/h13-14,16H,7-12H2,1-6H3,(H,20,24);7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,2-5,8H2,1H3/t13-,14+,16-;7-,8-;6-/m000/s1.
What are the key properties of (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
(2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 759.98 g/mol, XLogP of 3.58, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-morpholin-4-ylpropan-1-one;tert-butyl N-[(3S,4S,7R)-3,7-dimethyl-8-morpholin-4-yl-5,8-dioxooctan-4-yl]carbamate;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 123409710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).