3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid

C22H34N2O5 — CID 141017603

IUPAC3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccc(CCCO)cc1)CC(=O)O)C(N)=O
InChIInChI=1S/C22H34N2O5/c1-15(2)13-19(21(23)28)24-22(29)18(14-20(26)27)7-3-5-16-8-10-17(11-9-16)6-4-12-25/h8-11,15,18-19,25H,3-7,12-14H2,1-2H3,(H2,23,28)(H,24,29)(H,26,27)
InChIKeyDLDJUXNSJBHVTB-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.04
Rot. Bonds14

About 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid

3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid (PubChem CID 141017603) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
PubChem CID141017603
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccc(CCCO)cc1)CC(=O)O)C(N)=O
InChIInChI=1S/C22H34N2O5/c1-15(2)13-19(21(23)28)24-22(29)18(14-20(26)27)7-3-5-16-8-10-17(11-9-16)6-4-12-25/h8-11,15,18-19,25H,3-7,12-14H2,1-2H3,(H2,23,28)(H,24,29)(H,26,27)
InChIKeyDLDJUXNSJBHVTB-UHFFFAOYSA-N
XLogP2.04
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
CID 141017676
3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6-(4-phenylphenyl)hexanoic acid
CID 70183878
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
CID 139749807
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-2-amino-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N'-[2-(4-phenylphenyl)ethyl]pentanediamide
CID 69486836
(2S)-4-methyl-2-[[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoyl]amino]pentanoic acid
CID 159219949
(2R)-N-benzhydryl-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 141017651
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 175961371
4-[[4-methyl-2-[[2-(nitromethyl)-5-phenylpentanoyl]amino]pentanoyl]amino]benzoic acid
CID 141017607
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 10168344

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid?
The IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid (CID 141017603) is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid?
The canonical SMILES for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid is CC(C)CC(NC(=O)C(CCCc1ccc(CCCO)cc1)CC(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid?
The InChIKey is DLDJUXNSJBHVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-15(2)13-19(21(23)28)24-22(29)18(14-20(26)27)7-3-5-16-8-10-17(11-9-16)6-4-12-25/h8-11,15,18-19,25H,3-7,12-14H2,1-2H3,(H2,23,28)(H,24,29)(H,26,27).
What are the key properties of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid?
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid has a molecular weight of 406.52 g/mol, XLogP of 2.04, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid is sourced from PubChem (CID 141017603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).