(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid

C13H15N3O2 — CID 22798985

IUPAC(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C13H15N3O2/c17-13(18)12(6-11-8-14-9-16-11)15-7-10-4-2-1-3-5-10/h1-5,8-9,12,15H,6-7H2,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyFOYXZVHDLXZETB-GFCCVEGCSA-N
MW245.28 g/mol
LogP1.20
Rot. Bonds6

About (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid

(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22798985) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID22798985
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
SMILESO=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1
InChIInChI=1S/C13H15N3O2/c17-13(18)12(6-11-8-14-9-16-11)15-7-10-4-2-1-3-5-10/h1-5,8-9,12,15H,6-7H2,(H,14,16)(H,17,18)/t12-/m1/s1
InChIKeyFOYXZVHDLXZETB-GFCCVEGCSA-N
XLogP1.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(benzylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 11055328
CID 71502130
CID 71502130
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
CID 162305209
CID 162305209
(2S)-N-benzyl-1-chloro-3-(1H-imidazol-5-yl)propan-2-amine
CID 7205295
(2S)-3-(1H-imidazol-5-yl)-2-(phenylcarbamoylamino)propanoic acid
CID 30052227
2-(furan-2-carbonylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 16774090
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 7015073
2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 167937215
(2S)-2-[(2-hydroxy-2-methylpropyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 178181329

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid (CID 22798985) is (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid is O=C(O)[C@@H](Cc1cnc[nH]1)NCc1ccccc1.
What is the InChIKey of (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is FOYXZVHDLXZETB-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15N3O2/c17-13(18)12(6-11-8-14-9-16-11)15-7-10-4-2-1-3-5-10/h1-5,8-9,12,15H,6-7H2,(H,14,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid?
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22798985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).