6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid

C19H25NO4 — CID 167638435

IUPAC6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid
SMILESCc1c(C#CCCCC(=O)O)cccc1OC[C@@H](C)CCC(N)=O
InChIInChI=1S/C19H25NO4/c1-14(11-12-18(20)21)13-24-17-9-6-8-16(15(17)2)7-4-3-5-10-19(22)23/h6,8-9,14H,3,5,10-13H2,1-2H3,(H2,20,21)(H,22,23)/t14-/m0/s1
InChIKeyOUVIBJKTLNWKLR-AWEZNQCLSA-N
MW331.41 g/mol
LogP2.88
Rot. Bonds9

About 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid

6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid (PubChem CID 167638435) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid
PubChem CID167638435
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid
SMILESCc1c(C#CCCCC(=O)O)cccc1OC[C@@H](C)CCC(N)=O
InChIInChI=1S/C19H25NO4/c1-14(11-12-18(20)21)13-24-17-9-6-8-16(15(17)2)7-4-3-5-10-19(22)23/h6,8-9,14H,3,5,10-13H2,1-2H3,(H2,20,21)(H,22,23)/t14-/m0/s1
InChIKeyOUVIBJKTLNWKLR-AWEZNQCLSA-N
XLogP2.88
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
methyl 4-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-chlorophenyl]butanoate
CID 167550365
methyl 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chlorophenyl]hex-5-ynoate
CID 167657484
(4S)-5-(3-bromophenoxy)-4-methylpentanamide
CID 167563643
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-5-chloro-2-fluorophenyl]hexanoic acid
CID 167653385
(4S)-5-(4-bromophenoxy)-4-methylpentanamide
CID 167532767
9-[(2S)-5-amino-2-methyl-5-oxopentoxy]nonanoic acid
CID 167679517
2-[2-(2-methylpentoxy)phenyl]acetic acid
CID 80740774
2-bromo-6-(2-methylpentoxy)benzoic acid
CID 103285847
5-[[2-(2,3-dimethylphenoxy)acetyl]amino]hexanoic acid
CID 82845745
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
4-(2,3-dimethylphenyl)but-3-ynamide
CID 170472579

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid (CID 167638435) is 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid is Cc1c(C#CCCCC(=O)O)cccc1OC[C@@H](C)CCC(N)=O.
What is the InChIKey of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid?
The InChIKey is OUVIBJKTLNWKLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(11-12-18(20)21)13-24-17-9-6-8-16(15(17)2)7-4-3-5-10-19(22)23/h6,8-9,14H,3,5,10-13H2,1-2H3,(H2,20,21)(H,22,23)/t14-/m0/s1.
What are the key properties of 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid?
6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid has a molecular weight of 331.41 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2S)-5-amino-2-methyl-5-oxopentoxy]-2-methylphenyl]hex-5-ynoic acid is sourced from PubChem (CID 167638435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).