(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid

C14H15N3O4 — CID 151949321

IUPAC(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESN[C@@](Cc1ncc[nH]1)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H15N3O4/c15-14(12(18)19,8-11-16-6-7-17-11)13(20)21-9-10-4-2-1-3-5-10/h1-7H,8-9,15H2,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyTWHSKMVVJFVIPC-AWEZNQCLSA-N
MW289.29 g/mol
LogP0.48
Rot. Bonds6

About (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid

(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid (PubChem CID 151949321) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
PubChem CID151949321
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
SMILESN[C@@](Cc1ncc[nH]1)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H15N3O4/c15-14(12(18)19,8-11-16-6-7-17-11)13(20)21-9-10-4-2-1-3-5-10/h1-7H,8-9,15H2,(H,16,17)(H,18,19)/t14-/m0/s1
InChIKeyTWHSKMVVJFVIPC-AWEZNQCLSA-N
XLogP0.48
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(1H-indol-3-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid
CID 57089143
2-amino-3-oxo-3-phenylmethoxy-2-[[3-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 169488153
2-amino-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxo-3-phenylmethoxypropanoic acid
CID 174531027
benzyl N-[1-hydrazinyl-3-(1H-imidazol-2-yl)-1-oxopropan-2-yl]carbamate
CID 20850459
benzyl N-[1-(1H-imidazol-2-yl)-3-methylbutan-2-yl]carbamate
CID 18934604
(2S)-2-amino-3-oxo-3-phenylmethoxy-2-[(prop-2-enylamino)methyl]propanoic acid
CID 57013976
1H-imidazol-2-ylmethyl 2,2-dimethylpropanoate
CID 54274629
3-O-benzyl 1-O-(chloromethyl) 2-amino-2-(chloromethyl)propanedioate
CID 175380469
benzyl (2R)-2-amino-2-pyridin-2-ylpropanoate
CID 91437658
(2R,6S)-2,6,7-triamino-7-oxo-2-phenylmethoxycarbonylheptanoic acid
CID 54023828
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 2-benzyl-3-phenyl-2-pyrimidin-2-ylsulfonylpropanoate
CID 12981697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The IUPAC name of (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid (CID 151949321) is (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The canonical SMILES for (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid is N[C@@](Cc1ncc[nH]1)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
The InChIKey is TWHSKMVVJFVIPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-14(12(18)19,8-11-16-6-7-17-11)13(20)21-9-10-4-2-1-3-5-10/h1-7H,8-9,15H2,(H,16,17)(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid?
(2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1H-imidazol-2-ylmethyl)-3-oxo-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 151949321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).