4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid

C18H26N2O4 — CID 119204241

IUPAC4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-13-4-6-14(7-5-13)8-9-15(21)19-12-16(22)20-18(2,3)11-10-17(23)24/h4-7H,8-12H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKIMVPVDSAUHWSH-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.80
Rot. Bonds9

About 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid

4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid (PubChem CID 119204241) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
PubChem CID119204241
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
SMILESCc1ccc(CCC(=O)NCC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-13-4-6-14(7-5-13)8-9-15(21)19-12-16(22)20-18(2,3)11-10-17(23)24/h4-7H,8-12H2,1-3H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyKIMVPVDSAUHWSH-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 62042010
4-methyl-4-[[2-(4-methylphenoxy)acetyl]amino]pentanoic acid
CID 62041332
N-[2-[(1-amino-2-cyclopropylpropan-2-yl)amino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119574022
7-[3-(4-methylphenyl)propanoylamino]heptanoic acid
CID 43359020
4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 119357214
N-(3-chloro-2,2-dimethylpropyl)-3-(4-methylphenyl)propanamide
CID 115364619
4-methyl-4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119204226
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
N-(4-bromo-2,2-dimethylbutyl)-3-(4-methylphenyl)propanamide
CID 114149427
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
CID 119203801

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid (CID 119204241) is 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid is Cc1ccc(CCC(=O)NCC(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid?
The InChIKey is KIMVPVDSAUHWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-13-4-6-14(7-5-13)8-9-15(21)19-12-16(22)20-18(2,3)11-10-17(23)24/h4-7H,8-12H2,1-3H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid?
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119204241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).