(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H16N4O3 — CID 103870457

IUPAC(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1ccc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H16N4O3/c15-10-3-1-9(2-4-10)5-13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-4,7-8,12H,5-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyXDLUXCAHFABSPR-GFCCVEGCSA-N
MW288.31 g/mol
LogP0.35
Rot. Bonds6

About (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103870457) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103870457
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNc1ccc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C14H16N4O3/c15-10-3-1-9(2-4-10)5-13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-4,7-8,12H,5-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1
InChIKeyXDLUXCAHFABSPR-GFCCVEGCSA-N
XLogP0.35
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 28777527
(2S)-2-[(2-chloroacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156779892
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894498
(2S)-2-(3-hydroxypropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 14308140
5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-5-oxopentanoic acid
CID 123421350
(2S)-2-[4-(hydrazinylmethylideneamino)butanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 71362423
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492201
(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870385
(2S)-2-[(2-cyanoacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11379048
(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894253

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103870457) is (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is Nc1ccc(CC(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XDLUXCAHFABSPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-10-3-1-9(2-4-10)5-13(19)18-12(14(20)21)6-11-7-16-8-17-11/h1-4,7-8,12H,5-6,15H2,(H,16,17)(H,18,19)(H,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-aminophenyl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).