2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid

C12H16N2O4 — CID 66173726

IUPAC2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid
SMILESCC(Nc1ccccc1OCCC(N)=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(12(16)17)14-9-4-2-3-5-10(9)18-7-6-11(13)15/h2-5,8,14H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyRRVVDYQANHWXSK-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.83
Rot. Bonds7

About 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid

2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid (PubChem CID 66173726) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid
PubChem CID66173726
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid
SMILESCC(Nc1ccccc1OCCC(N)=O)C(=O)O
InChIInChI=1S/C12H16N2O4/c1-8(12(16)17)14-9-4-2-3-5-10(9)18-7-6-11(13)15/h2-5,8,14H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyRRVVDYQANHWXSK-UHFFFAOYSA-N
XLogP0.83
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

(2S)-2-(2-butoxyanilino)propanoic acid
CID 67688894
3-[2-(1-methoxypropan-2-ylamino)phenoxy]propanamide
CID 62534715
(2S)-2-(2-ethoxyanilino)propanoic acid
CID 40788292
3-[2-(1-cyclopropylethylamino)phenoxy]propanamide
CID 43729791
3-[2-(heptan-4-ylamino)phenoxy]propanamide
CID 43729781
N-[2-(3-amino-3-oxopropoxy)phenyl]-2-methylpropanamide
CID 47239947
3-[2-(1-cyclopropylpropan-2-ylamino)phenoxy]propanamide
CID 115929140
N-[2-(3-amino-3-oxopropoxy)phenyl]-2-bromopropanamide
CID 114014367
2-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]-3-methylbutanamide
CID 43712567
(2S,3S)-2-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]-3-methylpentanamide
CID 61178634
5-amino-N-[2-(3-amino-3-oxopropoxy)phenyl]hexanamide
CID 82849580
3-[2-(1-pyrrolidin-2-ylpropan-2-ylamino)phenoxy]propanamide
CID 79538032

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid?
The IUPAC name of 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid (CID 66173726) is 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid.
What is the SMILES notation for 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid?
The canonical SMILES for 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid is CC(Nc1ccccc1OCCC(N)=O)C(=O)O.
What is the InChIKey of 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid?
The InChIKey is RRVVDYQANHWXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(12(16)17)14-9-4-2-3-5-10(9)18-7-6-11(13)15/h2-5,8,14H,6-7H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid?
2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-3-oxopropoxy)anilino]propanoic acid is sourced from PubChem (CID 66173726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).