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

C21H32N2O5 — CID 141017676

IUPAC3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccc(CCO)cc1)CC(=O)O)C(N)=O
InChIInChI=1S/C21H32N2O5/c1-14(2)12-18(20(22)27)23-21(28)17(13-19(25)26)5-3-4-15-6-8-16(9-7-15)10-11-24/h6-9,14,17-18,24H,3-5,10-13H2,1-2H3,(H2,22,27)(H,23,28)(H,25,26)
InChIKeyPPBPHCJAIUHTPB-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.65
Rot. Bonds13

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

3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid (PubChem CID 141017676) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
PubChem CID141017676
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid
SMILESCC(C)CC(NC(=O)C(CCCc1ccc(CCO)cc1)CC(=O)O)C(N)=O
InChIInChI=1S/C21H32N2O5/c1-14(2)12-18(20(22)27)23-21(28)17(13-19(25)26)5-3-4-15-6-8-16(9-7-15)10-11-24/h6-9,14,17-18,24H,3-5,10-13H2,1-2H3,(H2,22,27)(H,23,28)(H,25,26)
InChIKeyPPBPHCJAIUHTPB-UHFFFAOYSA-N
XLogP1.65
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(3-hydroxypropyl)phenyl]hexanoic acid
CID 141017603
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
(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
2-[(2-acetamido-3-phenylpropanoyl)amino]-4-methylpentanamide
CID 14703982
3-[[1-(tert-butylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-6-phenylhexanoic acid
CID 75018124
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid?
The IUPAC name of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid (CID 141017676) is 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid.
What is the SMILES notation for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid?
The canonical SMILES for 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid is CC(C)CC(NC(=O)C(CCCc1ccc(CCO)cc1)CC(=O)O)C(N)=O.
What is the InChIKey of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid?
The InChIKey is PPBPHCJAIUHTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)12-18(20(22)27)23-21(28)17(13-19(25)26)5-3-4-15-6-8-16(9-7-15)10-11-24/h6-9,14,17-18,24H,3-5,10-13H2,1-2H3,(H2,22,27)(H,23,28)(H,25,26).
What are the key properties of 3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid?
3-[(1-amino-4-methyl-1-oxopentan-2-yl)carbamoyl]-6-[4-(2-hydroxyethyl)phenyl]hexanoic acid has a molecular weight of 392.50 g/mol, XLogP of 1.65, 13 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-(2-hydroxyethyl)phenyl]hexanoic acid is sourced from PubChem (CID 141017676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).