4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid

C18H27NO3 — CID 119253008

IUPAC4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
SMILESCCCC(C(=O)NCC(CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-4-8-16(14-9-6-5-7-10-14)17(20)19-12-15(18(21)22)11-13(2)3/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAXUIKUKBJVHMOY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.43
Rot. Bonds9

About 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid

4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid (PubChem CID 119253008) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
PubChem CID119253008
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
SMILESCCCC(C(=O)NCC(CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H27NO3/c1-4-8-16(14-9-6-5-7-10-14)17(20)19-12-15(18(21)22)11-13(2)3/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyAXUIKUKBJVHMOY-UHFFFAOYSA-N
XLogP3.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-amino-2-phenylpropanoyl)amino]methyl]butanoic acid
CID 65224288
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
4-amino-N-(2-methylpropyl)-2-phenylbutanamide
CID 112515492
ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
CID 119805478
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylpentanamide
CID 140983186
4-methyl-2-[[[2-methyl-3-(4-methylphenyl)propanoyl]amino]methyl]pentanoic acid
CID 120688017
3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
CID 107145420
4-methyl-2-phenylheptanoic acid
CID 65430207
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
4-methyl-2-[(2-thiophen-3-ylpropanoylamino)methyl]pentanoic acid
CID 119253075
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-phenylpentanamide
CID 60607222

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid (CID 119253008) is 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid is CCCC(C(=O)NCC(CC(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid?
The InChIKey is AXUIKUKBJVHMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-8-16(14-9-6-5-7-10-14)17(20)19-12-15(18(21)22)11-13(2)3/h5-7,9-10,13,15-16H,4,8,11-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid?
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 119253008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).