(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid

C17H17ClN2O4 — CID 41397676

IUPAC(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C17H17ClN2O4/c18-12-6-7-15(21)13(8-12)20-16(22)9-14(17(23)24)19-10-11-4-2-1-3-5-11/h1-8,14,19,21H,9-10H2,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyJYFIXBXWPITOMO-AWEZNQCLSA-N
MW348.79 g/mol
LogP2.62
Rot. Bonds7

About (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid

(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 41397676) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
PubChem CID41397676
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cc(Cl)ccc1O
InChIInChI=1S/C17H17ClN2O4/c18-12-6-7-15(21)13(8-12)20-16(22)9-14(17(23)24)19-10-11-4-2-1-3-5-11/h1-8,14,19,21H,9-10H2,(H,20,22)(H,23,24)/t14-/m0/s1
InChIKeyJYFIXBXWPITOMO-AWEZNQCLSA-N
XLogP2.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(2S)-4-(2,5-dichloroanilino)-2-(ethylamino)-4-oxobutanoic acid
CID 7591851
(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592793
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
3-amino-N-(5-chloro-2-hydroxyphenyl)butanamide
CID 120872763
5-(5-chloro-2-hydroxyanilino)-3-(4-chlorophenyl)-5-oxopentanoic acid
CID 66759860
N-(5-chloro-2-hydroxyphenyl)-2-(4-chlorophenyl)acetamide
CID 1262869
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-2-[2-(benzylamino)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 30628649
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid (CID 41397676) is (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid is O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1cc(Cl)ccc1O.
What is the InChIKey of (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is JYFIXBXWPITOMO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c18-12-6-7-15(21)13(8-12)20-16(22)9-14(17(23)24)19-10-11-4-2-1-3-5-11/h1-8,14,19,21H,9-10H2,(H,20,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid?
(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 348.79 g/mol, XLogP of 2.62, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 41397676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).