(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H16N4O3 — CID 103869448

IUPAC(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O3/c15-12(9-4-2-1-3-5-9)13(19)18-11(14(20)21)6-10-7-16-8-17-10/h1-5,7-8,11-12H,6,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyXGBLUDHDODXBOI-RYUDHWBXSA-N
MW288.31 g/mol
LogP0.22
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 103869448) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID103869448
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESN[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1
InChIInChI=1S/C14H16N4O3/c15-12(9-4-2-1-3-5-9)13(19)18-11(14(20)21)6-10-7-16-8-17-10/h1-5,7-8,11-12H,6,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1
InChIKeyXGBLUDHDODXBOI-RYUDHWBXSA-N
XLogP0.22
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 ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(3S)-3-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 23642271
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid;dihydrate
CID 175739992
2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18238002
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223335
4-amino-5-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 104894462
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18256349
2-[[4-amino-2-[(2-amino-3-phenylpropanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18223105
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175863053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 103869448) is (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XGBLUDHDODXBOI-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-12(9-4-2-1-3-5-9)13(19)18-11(14(20)21)6-10-7-16-8-17-10/h1-5,7-8,11-12H,6,15H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 288.31 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 103869448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).