(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid

C12H13NO5 — CID 87701580

IUPAC(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-8(10(14)15)13(2)12(17)18-11(16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyVLPWKNPZGQGFKD-MRVPVSSYSA-N
MW251.24 g/mol
LogP1.37
Rot. Bonds3

About (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid

(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid (PubChem CID 87701580) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
PubChem CID87701580
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)C(=O)OC(=O)c1ccccc1
InChIInChI=1S/C12H13NO5/c1-8(10(14)15)13(2)12(17)18-11(16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)/t8-/m1/s1
InChIKeyVLPWKNPZGQGFKD-MRVPVSSYSA-N
XLogP1.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(1-oxo-1-phenylpropan-2-yl)benzamide
CID 11119051
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
2-[ethyl(methyl)amino]-1-phenylpropan-1-one
CID 43794825
propyl N-methyl-N-(1-oxo-1-phenylpropan-2-yl)carbamate
CID 91747711
2-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 62627453
benzoyl benzoate;methylperoxymethane
CID 88758305
CID 162308474
CID 162308474
iron;2-oxopropanoyl benzoate
CID 174449626
2-[methyl-[(2S)-2-phenylpropanoyl]amino]propanoic acid
CID 120686581
[2-(dimethylamino)acetyl] benzoate
CID 90707608
2-[methyl(propan-2-yloxycarbonyl)amino]propanoic acid
CID 62627138
(2S)-2-[[(Z)-1-benzoyloxyethoxydiazenyl]-methylamino]propanoic acid
CID 140631513

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid?
The IUPAC name of (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid (CID 87701580) is (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid is C[C@H](C(=O)O)N(C)C(=O)OC(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid?
The InChIKey is VLPWKNPZGQGFKD-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(10(14)15)13(2)12(17)18-11(16)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid?
(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid is sourced from PubChem (CID 87701580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).