(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid

C13H14N4O2 — CID 141121043

IUPAC(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid
SMILES[H]/N=N/[C@@](Cc1ccccc1)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H14N4O2/c14-17-13(12(18)19,7-11-8-15-9-16-11)6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16)(H,18,19)/b17-14+/t13-/m0/s1
InChIKeyOODQWOJBPNMSJP-CQQXOOPHSA-N
MW258.28 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 141121043) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID141121043
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid
SMILES[H]/N=N/[C@@](Cc1ccccc1)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C13H14N4O2/c14-17-13(12(18)19,7-11-8-15-9-16-11)6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16)(H,18,19)/b17-14+/t13-/m0/s1
InChIKeyOODQWOJBPNMSJP-CQQXOOPHSA-N
XLogP2.05
TPSA102.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

CID 101407841
CID 101407841
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
(4S)-4-amino-2-benzyl-2-(diazomethyl)-5-(1H-imidazol-5-yl)-3-oxopentanoic acid
CID 91563381
2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
(2R)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 22798985
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
5-(2,3-diphenylpropyl)-1H-imidazole
CID 10491736
N-[[4-(1H-imidazol-5-ylmethyl)phenyl]methyl]-N-methyl-2-phenylacetamide
CID 23368261
(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 736161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid (CID 141121043) is (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid is [H]/N=N/[C@@](Cc1ccccc1)(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is OODQWOJBPNMSJP-CQQXOOPHSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-17-13(12(18)19,7-11-8-15-9-16-11)6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2,(H,15,16)(H,18,19)/b17-14+/t13-/m0/s1.
What are the key properties of (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 2.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-2-diazenyl-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 141121043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).