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

C18H24N2O7 — CID 129271312

IUPAC(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)C(CCCO)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O7/c1-12(22)14(8-5-9-21)19-17(25)15(10-16(23)24)20-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,21H,5,8-11H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t14?,15-/m0/s1
InChIKeyLRVSQHTUUIWXMO-LOACHALJSA-N
MW380.40 g/mol
LogP0.60
Rot. Bonds11

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

(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 129271312) has the molecular formula C18H24N2O7 and a molecular weight of 380.40 g/mol. Its IUPAC name is (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID129271312
Molecular FormulaC18H24N2O7
Molecular Weight380.40 g/mol
Exact Mass380.16
IUPAC Name(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCC(=O)C(CCCO)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O7/c1-12(22)14(8-5-9-21)19-17(25)15(10-16(23)24)20-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,21H,5,8-11H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t14?,15-/m0/s1
InChIKeyLRVSQHTUUIWXMO-LOACHALJSA-N
XLogP0.60
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
(3S)-4-[[(1R)-1-carboxyethyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 70372183
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(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
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 129271312) is (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CC(=O)C(CCCO)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1.
What is the InChIKey of (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is LRVSQHTUUIWXMO-LOACHALJSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-12(22)14(8-5-9-21)19-17(25)15(10-16(23)24)20-18(26)27-11-13-6-3-2-4-7-13/h2-4,6-7,14-15,21H,5,8-11H2,1H3,(H,19,25)(H,20,26)(H,23,24)/t14?,15-/m0/s1.
What are the key properties of (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 380.40 g/mol, XLogP of 0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 129271312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).