(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid

C18H27NO4 — CID 119359679

IUPAC(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12(2)17(18(21)22)19-16(20)7-5-6-10-23-15-11-13(3)8-9-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyGWBQCRADJQRZSV-KRWDZBQOSA-N
MW321.42 g/mol
LogP3.08
Rot. Bonds9

About (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid

(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid (PubChem CID 119359679) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
PubChem CID119359679
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
SMILESCc1ccc(C)c(OCCCCC(=O)N[C@H](C(=O)O)C(C)C)c1
InChIInChI=1S/C18H27NO4/c1-12(2)17(18(21)22)19-16(20)7-5-6-10-23-15-11-13(3)8-9-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKeyGWBQCRADJQRZSV-KRWDZBQOSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.08
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

(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150
(2S,3R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964545
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
(2S)-2-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 119359794
5-(2,5-dimethylphenoxy)-N-[2-(methylamino)ethyl]pentanamide
CID 119500786
1-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylurea
CID 47897550
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 108795992
3-[5-(2,5-dimethylphenoxy)pentanoyl-propan-2-ylamino]propanoic acid
CID 119207373

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid (CID 119359679) is (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid is Cc1ccc(C)c(OCCCCC(=O)N[C@H](C(=O)O)C(C)C)c1.
What is the InChIKey of (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid?
The InChIKey is GWBQCRADJQRZSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-12(2)17(18(21)22)19-16(20)7-5-6-10-23-15-11-13(3)8-9-14(15)4/h8-9,11-12,17H,5-7,10H2,1-4H3,(H,19,20)(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid?
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).