(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid

C16H23NO4 — CID 61138065

IUPAC(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-12(2)15(16(19)20)17-14(18)10-7-11-21-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,15-/m0/s1
InChIKeyAYPOOLNGVIUHIP-WFASDCNBSA-N
MW293.36 g/mol
LogP2.46
Rot. Bonds9

About (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid

(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid (PubChem CID 61138065) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
PubChem CID61138065
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)CCCOc1ccccc1)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-12(2)15(16(19)20)17-14(18)10-7-11-21-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,15-/m0/s1
InChIKeyAYPOOLNGVIUHIP-WFASDCNBSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
(2S)-2-[3-(4-bromophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61172016
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
CID 119359981
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-phenoxybutanamide
CID 100521099
N-[1-(3,4-dimethoxyphenyl)propyl]-4-phenoxybutanamide
CID 132653922
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid (CID 61138065) is (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCCOc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid?
The InChIKey is AYPOOLNGVIUHIP-WFASDCNBSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-12(2)15(16(19)20)17-14(18)10-7-11-21-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t12-,15-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid?
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid is sourced from PubChem (CID 61138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).