(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid

C11H13NO3 — CID 87626406

IUPAC(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C=O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyRGAPQFJKCNOJFB-JTQLQIEISA-N
MW207.23 g/mol
LogP0.77
Rot. Bonds5

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

(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid (PubChem CID 87626406) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid
PubChem CID87626406
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C=O)[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H13NO3/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyRGAPQFJKCNOJFB-JTQLQIEISA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid (CID 87626406) is (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid is CN(C=O)[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid?
The InChIKey is RGAPQFJKCNOJFB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO3/c1-12(8-13)10(11(14)15)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid?
(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 87626406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).