(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid

C16H22N4O2 — CID 23730600

IUPAC(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(CCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H22N4O2/c17-7-8-18-15(16(21)22)10-14-11-20(12-19-14)9-6-13-4-2-1-3-5-13/h1-5,11-12,15,18H,6-10,17H2,(H,21,22)/t15-/m0/s1
InChIKeyKIBISFXBVFKORC-HNNXBMFYSA-N
MW302.38 g/mol
LogP0.67
Rot. Bonds9

About (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid

(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid (PubChem CID 23730600) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid
PubChem CID23730600
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(CCc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C16H22N4O2/c17-7-8-18-15(16(21)22)10-14-11-20(12-19-14)9-6-13-4-2-1-3-5-13/h1-5,11-12,15,18H,6-10,17H2,(H,21,22)/t15-/m0/s1
InChIKeyKIBISFXBVFKORC-HNNXBMFYSA-N
XLogP0.67
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Mln-4760
CID 448281
Phe-His
CID 9966159
N-Benzoylhistidine
CID 100001
methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate
CID 14535954
N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-N-Methyl-L-Histidinamide
CID 54589400
Methyl N-(Carboxymethyl)-N-(3-Phenylpropyl)glycyl-L-Histidinate
CID 71297169
2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
CID 9954278
Histidylphenylalanine
CID 152198
l-Histidyl-l-prolyl-l-phenylalanine
CID 10272250
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
Methyl N-(Carboxymethyl)-N-(2-Phenylethyl)glycyl-L-Histidinate
CID 67422054

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid (CID 23730600) is (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid is NCCN[C@@H](Cc1cn(CCc2ccccc2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid?
The InChIKey is KIBISFXBVFKORC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O2/c17-7-8-18-15(16(21)22)10-14-11-20(12-19-14)9-6-13-4-2-1-3-5-13/h1-5,11-12,15,18H,6-10,17H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid?
(2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid has a molecular weight of 302.38 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-[1-(2-phenylethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 23730600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).