2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid

C12H16N2O4 — CID 79023142

IUPAC2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
SMILESCC[C@H](N)C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-2-10(13)12(17)14-8-4-3-5-9(6-8)18-7-11(15)16/h3-6,10H,2,7,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyNLXRUJUYKVQSSL-JTQLQIEISA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds6

About 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid

2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid (PubChem CID 79023142) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
PubChem CID79023142
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid
SMILESCC[C@H](N)C(=O)Nc1cccc(OCC(=O)O)c1
InChIInChI=1S/C12H16N2O4/c1-2-10(13)12(17)14-8-4-3-5-9(6-8)18-7-11(15)16/h3-6,10H,2,7,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKeyNLXRUJUYKVQSSL-JTQLQIEISA-N
XLogP0.83
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
(2S)-2-amino-N-[3-(2-methylpropoxy)phenyl]butanamide;hydrochloride
CID 119284739
2-[3-[[3-(ethylamino)-2-methylpropanoyl]amino]phenoxy]acetic acid
CID 63771678
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519
2-[3-(butan-2-ylcarbamoylamino)phenoxy]acetic acid
CID 61188461
(2S)-2-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]hexanamide
CID 103831187
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
3-amino-4-[3-[2-(dimethylamino)ethoxy]anilino]-4-oxobutanoic acid
CID 64897056
methyl N-[3-(2-aminobutanoylamino)phenyl]carbamate
CID 54862261
methyl 2-[3-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetate
CID 119713766
2-amino-N-(3-methylphenyl)butanamide
CID 43649463
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid (CID 79023142) is 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid is CC[C@H](N)C(=O)Nc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid?
The InChIKey is NLXRUJUYKVQSSL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-10(13)12(17)14-8-4-3-5-9(6-8)18-7-11(15)16/h3-6,10H,2,7,13H2,1H3,(H,14,17)(H,15,16)/t10-/m0/s1.
What are the key properties of 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid?
2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2S)-2-aminobutanoyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 79023142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).