methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid

C12H18N2O3 — CID 163483257

IUPACmethanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
SMILESCN.CN[C@@H](Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C11H13NO3.CH5N/c1-12-9(10(13)11(14)15)7-8-5-3-2-4-6-8;1-2/h2-6,9,12H,7H2,1H3,(H,14,15);2H2,1H3/t9-;/m0./s1
InChIKeyCGJWUQJESVPGQE-FVGYRXGTSA-N
MW238.29 g/mol
LogP0.05
Rot. Bonds5

About methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid

methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid (PubChem CID 163483257) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Namemethanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
PubChem CID163483257
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
SMILESCN.CN[C@@H](Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C11H13NO3.CH5N/c1-12-9(10(13)11(14)15)7-8-5-3-2-4-6-8;1-2/h2-6,9,12H,7H2,1H3,(H,14,15);2H2,1H3/t9-;/m0./s1
InChIKeyCGJWUQJESVPGQE-FVGYRXGTSA-N
XLogP0.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
3-(methylamino)-2-oxo-4-phenyl-N-propylbutanamide
CID 23598872
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoic acid
CID 18786657
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-(methylamino)-N-[2-(methylamino)ethyl]-3-phenylpropanamide
CID 100959272
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
(3S)-3-hydrazinyl-4-phenylbutan-2-one
CID 118951823

Frequently Asked Questions

What is the IUPAC name of methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid?
The IUPAC name of methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid (CID 163483257) is methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid is CN.CN[C@@H](Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid?
The InChIKey is CGJWUQJESVPGQE-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13NO3.CH5N/c1-12-9(10(13)11(14)15)7-8-5-3-2-4-6-8;1-2/h2-6,9,12H,7H2,1H3,(H,14,15);2H2,1H3/t9-;/m0./s1.
What are the key properties of methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid?
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 163483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).