4-methyl-5-(2-phenylbutanoylamino)pentanoic acid

C16H23NO3 — CID 82017105

IUPAC4-methyl-5-(2-phenylbutanoylamino)pentanoic acid
SMILESCCC(C(=O)NCC(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-14(13-7-5-4-6-8-13)16(20)17-11-12(2)9-10-15(18)19/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXXPBMNWTHGTEGR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.80
Rot. Bonds8

About 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid

4-methyl-5-(2-phenylbutanoylamino)pentanoic acid (PubChem CID 82017105) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-(2-phenylbutanoylamino)pentanoic acid
PubChem CID82017105
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methyl-5-(2-phenylbutanoylamino)pentanoic acid
SMILESCCC(C(=O)NCC(C)CCC(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-3-14(13-7-5-4-6-8-13)16(20)17-11-12(2)9-10-15(18)19/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyXXPBMNWTHGTEGR-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 82014367
5-(2-ethylbutanoylamino)-4-methylpentanoic acid
CID 82010608
N-(5-bromo-4-methylpentyl)-2-phenylbutanamide
CID 106157795
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
N-(2-bromoethyl)-2-phenylbutanamide
CID 4632577
N-(3-amino-3-hydroxyimino-2-methylpropyl)-2-phenylbutanamide
CID 76952952
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
5-(benzylcarbamoylamino)-4-methylpentanoic acid
CID 82689403
4-methyl-5-[(2-propylphenyl)carbamoylamino]pentanoic acid
CID 82014748
2-amino-N-(2-methylbutyl)-2-phenylacetamide
CID 62693520
5-[(2,2-difluoroacetyl)amino]-4-methylpentanoic acid
CID 103513451

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid (CID 82017105) is 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid is CCC(C(=O)NCC(C)CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid?
The InChIKey is XXPBMNWTHGTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-14(13-7-5-4-6-8-13)16(20)17-11-12(2)9-10-15(18)19/h4-8,12,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid?
4-methyl-5-(2-phenylbutanoylamino)pentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-phenylbutanoylamino)pentanoic acid is sourced from PubChem (CID 82017105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).