(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid

C16H20N4O4 — CID 27325397

IUPAC(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCn1ccnc1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C16H20N4O4/c21-13-4-1-3-12(9-13)19-15(22)10-14(16(23)24)18-5-2-7-20-8-6-17-11-20/h1,3-4,6,8-9,11,14,18,21H,2,5,7,10H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyBLXNZWMFTLUWGY-AWEZNQCLSA-N
MW332.36 g/mol
LogP1.05
Rot. Bonds9

About (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid

(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid (PubChem CID 27325397) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
PubChem CID27325397
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid
SMILESO=C(C[C@H](NCCCn1ccnc1)C(=O)O)Nc1cccc(O)c1
InChIInChI=1S/C16H20N4O4/c21-13-4-1-3-12(9-13)19-15(22)10-14(16(23)24)18-5-2-7-20-8-6-17-11-20/h1,3-4,6,8-9,11,14,18,21H,2,5,7,10H2,(H,19,22)(H,23,24)/t14-/m0/s1
InChIKeyBLXNZWMFTLUWGY-AWEZNQCLSA-N
XLogP1.05
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-imidazol-1-ylpropylamino)-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 40746574
(2S)-4-(3-hydroxyanilino)-2-(3-methoxypropylamino)-4-oxobutanoic acid
CID 7025341
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2S)-4-(3-hydroxyanilino)-2-[[(2R)-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 7591201
4-(3-chloroanilino)-2-(3-morpholin-4-ylpropylamino)-4-oxobutanoic acid
CID 2954468
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
N-(3,4-dichlorophenyl)-2-(3-imidazol-1-ylpropylamino)acetamide
CID 17066764
(2S)-2-(3-aminopropylamino)-4-(3-chloroanilino)-4-oxobutanoic acid
CID 7591007
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid (CID 27325397) is (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid is O=C(C[C@H](NCCCn1ccnc1)C(=O)O)Nc1cccc(O)c1.
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid?
The InChIKey is BLXNZWMFTLUWGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O4/c21-13-4-1-3-12(9-13)19-15(22)10-14(16(23)24)18-5-2-7-20-8-6-17-11-20/h1,3-4,6,8-9,11,14,18,21H,2,5,7,10H2,(H,19,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid?
(2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid has a molecular weight of 332.36 g/mol, XLogP of 1.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-(3-imidazol-1-ylpropylamino)-4-oxobutanoic acid is sourced from PubChem (CID 27325397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).