2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid

C13H18N2O4 — CID 81317772

IUPAC2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
SMILESCOCC(N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(14)13(18)15-7-10-5-3-2-4-9(10)6-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyKVDANOLRFNUSFH-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.10
Rot. Bonds7

About 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid

2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid (PubChem CID 81317772) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
PubChem CID81317772
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
SMILESCOCC(N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H18N2O4/c1-19-8-11(14)13(18)15-7-10-5-3-2-4-9(10)6-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyKVDANOLRFNUSFH-UHFFFAOYSA-N
XLogP-0.10
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-N-[[2-(propoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120986491
2-amino-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992179
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide
CID 68649669
2-amino-3-methoxy-N-[(4-phenylphenyl)methyl]propanamide;hydrochloride
CID 68649668
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
2-[2-[(2-amino-3-methoxypropanoyl)amino]phenyl]acetic acid
CID 81088004
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120985304
2-amino-N-(1-benzothiophen-3-ylmethyl)-3-methoxypropanamide
CID 120986246
2-amino-4-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]butanamide
CID 62473216
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
2-amino-3-methoxy-N-(2-phenoxyethyl)propanamide
CID 81089075

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid (CID 81317772) is 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid is COCC(N)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid?
The InChIKey is KVDANOLRFNUSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-19-8-11(14)13(18)15-7-10-5-3-2-4-9(10)6-12(16)17/h2-5,11H,6-8,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid has a molecular weight of 266.30 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81317772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).