(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid

C17H18N2O4 — CID 40650928

IUPAC(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C17H18N2O4/c20-14-8-4-7-13(9-14)19-16(21)10-15(17(22)23)18-11-12-5-2-1-3-6-12/h1-9,15,18,20H,10-11H2,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyYMPXVEVLNBHLOP-OAHLLOKOSA-N
MW314.34 g/mol
LogP1.96
Rot. Bonds7

About (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid

(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid (PubChem CID 40650928) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
PubChem CID40650928
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
SMILESO=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C17H18N2O4/c20-14-8-4-7-13(9-14)19-16(21)10-15(17(22)23)18-11-12-5-2-1-3-6-12/h1-9,15,18,20H,10-11H2,(H,19,21)(H,22,23)/t15-/m1/s1
InChIKeyYMPXVEVLNBHLOP-OAHLLOKOSA-N
XLogP1.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(benzylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592793
(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591201
(2R)-2-(benzylamino)-4-(3-chloro-4-methylanilino)-4-oxobutanoic acid
CID 6936442
(2S)-4-(1,3-benzodioxol-5-ylamino)-2-(benzylamino)-4-oxobutanoic acid
CID 35526882
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
(2S)-2-(benzylamino)-4-(5-chloro-2-hydroxyanilino)-4-oxobutanoic acid
CID 41397676
2-(benzylamino)-4-(2-chloroanilino)-4-oxobutanoic acid
CID 3379413
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
CID 27325397
(2S)-2-[2-(benzylamino)ethylamino]-4-(4-methylanilino)-4-oxobutanoic acid
CID 7590858
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid (CID 40650928) is (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid is O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1cccc(O)c1.
What is the InChIKey of (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid?
The InChIKey is YMPXVEVLNBHLOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-14-8-4-7-13(9-14)19-16(21)10-15(17(22)23)18-11-12-5-2-1-3-6-12/h1-9,15,18,20H,10-11H2,(H,19,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid?
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid has a molecular weight of 314.34 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 40650928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).