(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid

C15H20N4O2 — CID 23730941

IUPAC(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid
SMILESNCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C15H20N4O2/c16-6-7-17-14(15(20)21)8-13-10-19(11-18-13)9-12-4-2-1-3-5-12/h1-5,10-11,14,17H,6-9,16H2,(H,20,21)/t14-/m0/s1
InChIKeyRZHAWQYSDSVTHN-AWEZNQCLSA-N
MW288.35 g/mol
LogP0.48
Rot. Bonds8

About (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid

(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid (PubChem CID 23730941) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid
PubChem CID23730941
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid
SMILESNCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
InChIInChI=1S/C15H20N4O2/c16-6-7-17-14(15(20)21)8-13-10-19(11-18-13)9-12-4-2-1-3-5-12/h1-5,10-11,14,17H,6-9,16H2,(H,20,21)/t14-/m0/s1
InChIKeyRZHAWQYSDSVTHN-AWEZNQCLSA-N
XLogP0.48
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Mln-4760
CID 448281
2-{1-Carboxy-2-[3-(3,5-dichloro-benzyl)-3h-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
CID 9954278
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
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-benzylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid (CID 23730941) is (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid is NCCN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid?
The InChIKey is RZHAWQYSDSVTHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N4O2/c16-6-7-17-14(15(20)21)8-13-10-19(11-18-13)9-12-4-2-1-3-5-12/h1-5,10-11,14,17H,6-9,16H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid?
(2S)-2-(2-aminoethylamino)-3-(1-benzylimidazol-4-yl)propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 0.48, 8 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-benzylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 23730941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).