2-[formyl(methyl)amino]-3-phenylbutanoic acid

C12H15NO3 — CID 63689996

IUPAC2-[formyl(methyl)amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(C(=O)O)N(C)C=O
InChIInChI=1S/C12H15NO3/c1-9(10-6-4-3-5-7-10)11(12(15)16)13(2)8-14/h3-9,11H,1-2H3,(H,15,16)
InChIKeyUVVYCTWKHRSEIQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.33
Rot. Bonds5

About 2-[formyl(methyl)amino]-3-phenylbutanoic acid

2-[formyl(methyl)amino]-3-phenylbutanoic acid (PubChem CID 63689996) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-[formyl(methyl)amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name2-[formyl(methyl)amino]-3-phenylbutanoic acid
PubChem CID63689996
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-[formyl(methyl)amino]-3-phenylbutanoic acid
SMILESCC(c1ccccc1)C(C(=O)O)N(C)C=O
InChIInChI=1S/C12H15NO3/c1-9(10-6-4-3-5-7-10)11(12(15)16)13(2)8-14/h3-9,11H,1-2H3,(H,15,16)
InChIKeyUVVYCTWKHRSEIQ-UHFFFAOYSA-N
XLogP1.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-phenylbutanoic acid
CID 29759
2-methyl-3-phenylbutanal
CID 3024886
N-(1-methoxy-1-phenylpropan-2-yl)-N-methylformamide
CID 145356517
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-acetyl-3-phenylbutanoic acid
CID 12561389
(2R)-3-chloro-2-(dimethylamino)-3-phenylpropanoic acid;hydrochloride
CID 140970923
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
(2R,3R)-2-fluoro-3-phenylbutanal
CID 134987463
acetic acid;2-phenylpropane-1,1-diol
CID 57375719
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107

Frequently Asked Questions

What is the IUPAC name of 2-[formyl(methyl)amino]-3-phenylbutanoic acid?
The IUPAC name of 2-[formyl(methyl)amino]-3-phenylbutanoic acid (CID 63689996) is 2-[formyl(methyl)amino]-3-phenylbutanoic acid.
What is the SMILES notation for 2-[formyl(methyl)amino]-3-phenylbutanoic acid?
The canonical SMILES for 2-[formyl(methyl)amino]-3-phenylbutanoic acid is CC(c1ccccc1)C(C(=O)O)N(C)C=O.
What is the InChIKey of 2-[formyl(methyl)amino]-3-phenylbutanoic acid?
The InChIKey is UVVYCTWKHRSEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(10-6-4-3-5-7-10)11(12(15)16)13(2)8-14/h3-9,11H,1-2H3,(H,15,16).
What are the key properties of 2-[formyl(methyl)amino]-3-phenylbutanoic acid?
2-[formyl(methyl)amino]-3-phenylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyl(methyl)amino]-3-phenylbutanoic acid is sourced from PubChem (CID 63689996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).