(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid

C11H14N2O3 — CID 169025021

IUPAC(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
SMILESNC(=O)Cc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H2,13,14)(H,15,16)/t9-/m0/s1
InChIKeyOUWJDOYMXFLJFR-VIFPVBQESA-N
MW222.24 g/mol
LogP-0.33
Rot. Bonds5

About (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid (PubChem CID 169025021) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
PubChem CID169025021
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
SMILESNC(=O)Cc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H2,13,14)(H,15,16)/t9-/m0/s1
InChIKeyOUWJDOYMXFLJFR-VIFPVBQESA-N
XLogP-0.33
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
(2S)-2-amino-3-[4-(2-amino-2-iminoethyl)phenyl]propanoic acid
CID 138546911
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid (CID 169025021) is (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid is NC(=O)Cc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid?
The InChIKey is OUWJDOYMXFLJFR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O3/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H2,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid has a molecular weight of 222.24 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid is sourced from PubChem (CID 169025021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).