(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C24H27ClN2O8 — CID 18612008

IUPAC(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N(CO)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O8/c1-2-34-23(32)19(12-16-6-4-3-5-7-16)26-22(31)20(13-21(29)30)27(15-28)24(33)35-14-17-8-10-18(25)11-9-17/h3-11,19-20,28H,2,12-15H2,1H3,(H,26,31)(H,29,30)/t19-,20-/m0/s1
InChIKeyDEUAQLIMIRZDOU-PMACEKPBSA-N
MW506.94 g/mol
LogP2.36
Rot. Bonds12

About (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18612008) has the molecular formula C24H27ClN2O8 and a molecular weight of 506.94 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18612008
Molecular FormulaC24H27ClN2O8
Molecular Weight506.94 g/mol
Exact Mass506.15
IUPAC Name(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N(CO)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O8/c1-2-34-23(32)19(12-16-6-4-3-5-7-16)26-22(31)20(13-21(29)30)27(15-28)24(33)35-14-17-8-10-18(25)11-9-17/h3-11,19-20,28H,2,12-15H2,1H3,(H,26,31)(H,29,30)/t19-,20-/m0/s1
InChIKeyDEUAQLIMIRZDOU-PMACEKPBSA-N
XLogP2.36
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 18612008) is (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)N(CO)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is DEUAQLIMIRZDOU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27ClN2O8/c1-2-34-23(32)19(12-16-6-4-3-5-7-16)26-22(31)20(13-21(29)30)27(15-28)24(33)35-14-17-8-10-18(25)11-9-17/h3-11,19-20,28H,2,12-15H2,1H3,(H,26,31)(H,29,30)/t19-,20-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 506.94 g/mol, XLogP of 2.36, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methoxycarbonyl-(hydroxymethyl)amino]-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18612008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).