(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide

C12H13ClN4O — CID 110837682

IUPAC(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O/c13-8-2-1-3-9(4-8)17-12(18)11(14)5-10-6-15-7-16-10/h1-4,6-7,11H,5,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyRPOOGFXQQXVJEE-NSHDSACASA-N
MW264.72 g/mol
LogP1.57
Rot. Bonds4

About (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide (PubChem CID 110837682) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide
PubChem CID110837682
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C12H13ClN4O/c13-8-2-1-3-9(4-8)17-12(18)11(14)5-10-6-15-7-16-10/h1-4,6-7,11H,5,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyRPOOGFXQQXVJEE-NSHDSACASA-N
XLogP1.57
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
N-[4-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methoxyphenyl]butanamide
CID 46985006
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
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
(4-chlorophenyl)methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104894908
[(2S)-3-(1H-imidazol-5-yl)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]azanium
CID 7015308
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)-N'-naphthalen-2-ylsulfonylpropanehydrazide
CID 44591545
(2R)-2-[(3-fluorophenyl)carbamoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide (CID 110837682) is (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide is N[C@@H](Cc1cnc[nH]1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is RPOOGFXQQXVJEE-NSHDSACASA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-8-2-1-3-9(4-8)17-12(18)11(14)5-10-6-15-7-16-10/h1-4,6-7,11H,5,14H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 264.72 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-chlorophenyl)-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 110837682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).