(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid

C18H16ClNO4 — CID 108808855

IUPAC(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-14-8-6-12(7-9-14)15(21)10-11-16(22)20-17(18(23)24)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyDNVRQDFMGBIPEP-KRWDZBQOSA-N
MW345.78 g/mol
LogP3.24
Rot. Bonds7

About (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid

(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid (PubChem CID 108808855) has the molecular formula C18H16ClNO4 and a molecular weight of 345.78 g/mol. Its IUPAC name is (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
PubChem CID108808855
Molecular FormulaC18H16ClNO4
Molecular Weight345.78 g/mol
Exact Mass345.08
IUPAC Name(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid
SMILESO=C(CCC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C18H16ClNO4/c19-14-8-6-12(7-9-14)15(21)10-11-16(22)20-17(18(23)24)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,20,22)(H,23,24)/t17-/m0/s1
InChIKeyDNVRQDFMGBIPEP-KRWDZBQOSA-N
XLogP3.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.78
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
4-(4-chlorophenyl)-4-oxo-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]butanamide
CID 110306132
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
2-(4-methoxyphenyl)-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
CID 120688356
methyl (2R)-2-[(4-oxo-4-phenylbutanoyl)amino]-2-phenylacetate
CID 95288517
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-4-(3,4-difluorophenyl)-4-oxobutanamide
CID 97014635
(2S)-2-[(4-methoxy-4-oxobutanoyl)amino]-2-phenylacetic acid
CID 108808775
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2364494
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid (CID 108808855) is (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid is O=C(CCC(=O)c1ccc(Cl)cc1)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
The InChIKey is DNVRQDFMGBIPEP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16ClNO4/c19-14-8-6-12(7-9-14)15(21)10-11-16(22)20-17(18(23)24)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,20,22)(H,23,24)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid has a molecular weight of 345.78 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 108808855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).