2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid

C12H16N2O3 — CID 81318490

IUPAC2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
SMILESCC(N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)12(17)14-7-10-5-3-2-4-9(10)6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyRPXXIOHMCOMTLA-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.28
Rot. Bonds5

About 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid

2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid (PubChem CID 81318490) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
PubChem CID81318490
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
SMILESCC(N)C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C12H16N2O3/c1-8(13)12(17)14-7-10-5-3-2-4-9(10)6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyRPXXIOHMCOMTLA-UHFFFAOYSA-N
XLogP0.28
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
2-amino-N-[(2-iodophenyl)methyl]propanamide
CID 77144463
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
2-[2-[[2-(carbamoylamino)propanoylamino]methyl]phenyl]acetic acid
CID 81317551
(2R)-2-amino-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 119286428
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
CID 81317772
(2S)-2-amino-N-[[2-(ethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119286563
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
(2S)-2-amino-N-[(2-propan-2-yloxyphenyl)methyl]propanamide
CID 83294447
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
(2R)-2-amino-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 119275741

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid (CID 81318490) is 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid is CC(N)C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid?
The InChIKey is RPXXIOHMCOMTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(13)12(17)14-7-10-5-3-2-4-9(10)6-11(15)16/h2-5,8H,6-7,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid?
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid has a molecular weight of 236.27 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).