(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid

C13H19NO4 — CID 27282138

IUPAC(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(C[C@@H](N)CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-17-11-5-3-9(12(8-11)18-2)7-10(14)4-6-13(15)16/h3,5,8,10H,4,6-7,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyXDKDHIVXHQFGGP-JTQLQIEISA-N
MW253.30 g/mol
LogP1.44
Rot. Bonds7

About (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid

(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid (PubChem CID 27282138) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
PubChem CID27282138
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid
SMILESCOc1ccc(C[C@@H](N)CCC(=O)O)c(OC)c1
InChIInChI=1S/C13H19NO4/c1-17-11-5-3-9(12(8-11)18-2)7-10(14)4-6-13(15)16/h3,5,8,10H,4,6-7,14H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyXDKDHIVXHQFGGP-JTQLQIEISA-N
XLogP1.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-amino-3-hydroxypropyl)-3-methoxyphenoxy]butanoic acid;hydrochloride
CID 170892521
(4S)-5-amino-4-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67333483
4-amino-5-(5-chloro-2-hydroxy-3-methoxyphenyl)pentanoic acid
CID 113438941
4-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 62961520
4-amino-5-(2,5-dimethoxyphenyl)-5-oxopentanoic acid
CID 82348759
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
3-amino-4-(4-methoxy-2-methylphenyl)butanoic acid
CID 82351098
(4S)-4-amino-5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 27282578
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
(2R)-1-(2,4-dimethoxyphenyl)propan-2-ol
CID 75406786
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid (CID 27282138) is (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid is COc1ccc(C[C@@H](N)CCC(=O)O)c(OC)c1.
What is the InChIKey of (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid?
The InChIKey is XDKDHIVXHQFGGP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-11-5-3-9(12(8-11)18-2)7-10(14)4-6-13(15)16/h3,5,8,10H,4,6-7,14H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid?
(4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-(2,4-dimethoxyphenyl)pentanoic acid is sourced from PubChem (CID 27282138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).