5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C15H22N2O4 — CID 104905456

IUPAC5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-10(2-7-14(19)20)9-17-15(21)13(16)8-11-3-5-12(18)6-4-11/h3-6,10,13,18H,2,7-9,16H2,1H3,(H,17,21)(H,19,20)/t10?,13-/m1/s1
InChIKeyDUWSELPRGGEZKI-JLOHTSLTSA-N
MW294.35 g/mol
LogP0.88
Rot. Bonds8

About 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 104905456) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
PubChem CID104905456
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C15H22N2O4/c1-10(2-7-14(19)20)9-17-15(21)13(16)8-11-3-5-12(18)6-4-11/h3-6,10,13,18H,2,7-9,16H2,1H3,(H,17,21)(H,19,20)/t10?,13-/m1/s1
InChIKeyDUWSELPRGGEZKI-JLOHTSLTSA-N
XLogP0.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(2,3-dimethylbutyl)-3-(4-hydroxyphenyl)propanamide
CID 104905233
2-[[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]methyl]butanoic acid
CID 65224541
(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
2-amino-N-(2-hydroxypentyl)-3-(4-hydroxyphenyl)propanamide
CID 114350775
(2R)-2-amino-N-(5-hydroxy-4-methylpentyl)-3-(4-hydroxyphenyl)propanamide
CID 106161295
3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-methoxypropanoic acid
CID 106108909
2-amino-N-(2-ethyl-4-hydroxybutyl)-3-(4-hydroxyphenyl)propanamide
CID 114350596
(2S)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 61156108
(2R)-2-amino-N-(3-amino-3-oxopropyl)-3-(4-hydroxyphenyl)propanamide
CID 104904759
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18232038
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 104905456) is 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is CC(CCC(=O)O)CNC(=O)[C@H](N)Cc1ccc(O)cc1.
What is the InChIKey of 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
The InChIKey is DUWSELPRGGEZKI-JLOHTSLTSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2-7-14(19)20)9-17-15(21)13(16)8-11-3-5-12(18)6-4-11/h3-6,10,13,18H,2,7-9,16H2,1H3,(H,17,21)(H,19,20)/t10?,13-/m1/s1.
What are the key properties of 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?
5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 104905456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).