2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid

C14H20N2O4 — CID 65224541

IUPAC2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-10(14(19)20)8-16-13(18)12(15)7-9-3-5-11(17)6-4-9/h3-6,10,12,17H,2,7-8,15H2,1H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyROCALKCGPYPEQH-KFJBMODSSA-N
MW280.32 g/mol
LogP0.49
Rot. Bonds7

About 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid

2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid (PubChem CID 65224541) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
PubChem CID65224541
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-10(14(19)20)8-16-13(18)12(15)7-9-3-5-11(17)6-4-9/h3-6,10,12,17H,2,7-8,15H2,1H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1
InChIKeyROCALKCGPYPEQH-KFJBMODSSA-N
XLogP0.49
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2-ethyl-4-hydroxybutyl)-3-(4-hydroxyphenyl)propanamide
CID 114350596
2-amino-N-(2-hydroxypentyl)-3-(4-hydroxyphenyl)propanamide
CID 114350775
2-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]pentanoic acid
CID 65223842
3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
CID 106108909
5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 104905456
(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
(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
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-methylsulfanylpropyl)propanamide
CID 104861427
4-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methoxybutanoic acid
CID 103157035

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid (CID 65224541) is 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid is CCC(CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid?
The InChIKey is ROCALKCGPYPEQH-KFJBMODSSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-10(14(19)20)8-16-13(18)12(15)7-9-3-5-11(17)6-4-9/h3-6,10,12,17H,2,7-8,15H2,1H3,(H,16,18)(H,19,20)/t10?,12-/m0/s1.
What are the key properties of 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid?
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65224541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).