(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C18H17ClN2O5 — CID 50979805

IUPAC(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C18H17ClN2O5/c1-10(22)20-12-4-7-15(19)14(9-12)17(24)21-16(18(25)26)8-11-2-5-13(23)6-3-11/h2-7,9,16,23H,8H2,1H3,(H,20,22)(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyKHESGAUNGSABLA-INIZCTEOSA-N
MW376.80 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 50979805) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID50979805
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1
InChIInChI=1S/C18H17ClN2O5/c1-10(22)20-12-4-7-15(19)14(9-12)17(24)21-16(18(25)26)8-11-2-5-13(23)6-3-11/h2-7,9,16,23H,8H2,1H3,(H,20,22)(H,21,24)(H,25,26)/t16-/m0/s1
InChIKeyKHESGAUNGSABLA-INIZCTEOSA-N
XLogP2.43
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[(2-methylfuran-3-carbonyl)amino]propanoic acid
CID 30051960
(2S)-3-[4-[3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 59687512
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
bis(2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoic acid);ethane-1,1-diamine
CID 70569560
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]hexanoic acid
CID 107144107
2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018483
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 50979805) is (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is CC(=O)Nc1ccc(Cl)c(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KHESGAUNGSABLA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-10(22)20-12-4-7-15(19)14(9-12)17(24)21-16(18(25)26)8-11-2-5-13(23)6-3-11/h2-7,9,16,23H,8H2,1H3,(H,20,22)(H,21,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 376.80 g/mol, XLogP of 2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-acetamido-2-chlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 50979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).