(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

C33H40N2O5S — CID 70159663

IUPAC(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCOC(=O)CC(CN(CCC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)Sc1ccccc1
InChIInChI=1S/C33H40N2O5S/c1-4-40-31(36)22-29(41-28-13-9-6-10-14-28)23-35(20-19-24(2)3)33(39)34-30(32(37)38)21-25-15-17-27(18-16-25)26-11-7-5-8-12-26/h5-18,24,29-30H,4,19-23H2,1-3H3,(H,34,39)(H,37,38)/t29?,30-/m0/s1
InChIKeyQINIKVQLURVSNE-ZSXSBBPPSA-N
MW576.76 g/mol
LogP6.52
Rot. Bonds15

About (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 70159663) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID70159663
Molecular FormulaC33H40N2O5S
Molecular Weight576.76 g/mol
Exact Mass576.27
IUPAC Name(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCOC(=O)CC(CN(CCC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)Sc1ccccc1
InChIInChI=1S/C33H40N2O5S/c1-4-40-31(36)22-29(41-28-13-9-6-10-14-28)23-35(20-19-24(2)3)33(39)34-30(32(37)38)21-25-15-17-27(18-16-25)26-11-7-5-8-12-26/h5-18,24,29-30H,4,19-23H2,1-3H3,(H,34,39)(H,37,38)/t29?,30-/m0/s1
InChIKeyQINIKVQLURVSNE-ZSXSBBPPSA-N
XLogP6.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[[3-(2-methylpropoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70132470
(2S)-2-[[[3-(2-acetamidoethoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54248991
(2S)-2-[[2-carboxyethyl(2-methylpropyl)carbamoyl]amino]-3-[4-(2-phenylphenyl)phenyl]propanoic acid
CID 18393186
(2S)-2-[[[(2S)-2-methyl-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70131175
benzyl 2-[[2-(dimethylamino)ethyl-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
CID 23446440
(2S)-2-[[[(2S)-2-hydroxy-3-oxo-3-phenylmethoxypropyl]-(2-methylpropyl)carbamoyl]amino]-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 70255805
(2S)-2-[[[3-(4-acetamidophenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 18393185
2-[[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]carbamoyl-(2-methylpropyl)amino]methyl]-6-phenylhexanoic acid
CID 57220983
(2S)-2-[[[(2S)-2-hydroxy-3-(2-methoxyphenoxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 70255847
(2S)-2-[[[2-(2-methoxyphenoxy)carbonyl-5-methylhexyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 54136627
2-(dipropylcarbamoylamino)-3-phenylpropanoic acid
CID 3396310
ethyl 2-[[2-methylpropyl-[[(2S)-1-oxo-1-phenylmethoxy-3-(4-phenylphenyl)propan-2-yl]carbamoyl]amino]methyl]-4-phenylbutanoate
CID 18393256

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 70159663) is (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is CCOC(=O)CC(CN(CCC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)Sc1ccccc1.
What is the InChIKey of (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is QINIKVQLURVSNE-ZSXSBBPPSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-4-40-31(36)22-29(41-28-13-9-6-10-14-28)23-35(20-19-24(2)3)33(39)34-30(32(37)38)21-25-15-17-27(18-16-25)26-11-7-5-8-12-26/h5-18,24,29-30H,4,19-23H2,1-3H3,(H,34,39)(H,37,38)/t29?,30-/m0/s1.
What are the key properties of (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 576.76 g/mol, XLogP of 6.52, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4-ethoxy-4-oxo-2-phenylsulfanylbutyl)-(3-methylbutyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 70159663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).