4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C20H30N2O6 — CID 70535208

IUPAC4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)CC[C@H](NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C20H30N2O6/c1-13(2)9-10-16(14(3)23)21-19(26)17(11-18(24)25)22-20(27)28-12-15-7-5-4-6-8-15/h4-8,13-14,16-17,23H,9-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)/t14?,16-,17?/m0/s1
InChIKeyJPOGNDASGGNQME-WIHSUSGWSA-N
MW394.47 g/mol
LogP2.06
Rot. Bonds11

About 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 70535208) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID70535208
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(C)CC[C@H](NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C20H30N2O6/c1-13(2)9-10-16(14(3)23)21-19(26)17(11-18(24)25)22-20(27)28-12-15-7-5-4-6-8-15/h4-8,13-14,16-17,23H,9-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)/t14?,16-,17?/m0/s1
InChIKeyJPOGNDASGGNQME-WIHSUSGWSA-N
XLogP2.06
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-(2-methylpropoxy)-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid;hydrate
CID 138472794
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
(3S)-4-anilino-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10854772
benzyl N-[(2S)-4-amino-1-[[4-[[(2S)-4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 3011025
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 129271312
methyl (2R,3R)-3-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoate
CID 134872317
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 70535208) is 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(C)CC[C@H](NC(=O)C(CC(=O)O)NC(=O)OCc1ccccc1)C(C)O.
What is the InChIKey of 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is JPOGNDASGGNQME-WIHSUSGWSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-13(2)9-10-16(14(3)23)21-19(26)17(11-18(24)25)22-20(27)28-12-15-7-5-4-6-8-15/h4-8,13-14,16-17,23H,9-12H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)/t14?,16-,17?/m0/s1.
What are the key properties of 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 394.47 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-2-hydroxy-6-methylheptan-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70535208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).