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

C16H23N3O4 — CID 119357214

IUPAC4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
SMILESCc1cccc(NC(=O)NCC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-5-4-6-12(9-11)18-15(23)17-10-13(20)19-16(2,3)8-7-14(21)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyKWQUWXPPSXINJC-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.88
Rot. Bonds7

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

4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid (PubChem CID 119357214) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
PubChem CID119357214
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid
SMILESCc1cccc(NC(=O)NCC(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C16H23N3O4/c1-11-5-4-6-12(9-11)18-15(23)17-10-13(20)19-16(2,3)8-7-14(21)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)(H,21,22)(H2,17,18,23)
InChIKeyKWQUWXPPSXINJC-UHFFFAOYSA-N
XLogP1.88
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 100636715
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
2-[(3,4-difluorophenyl)carbamoylamino]-N-(3-methylphenyl)acetamide
CID 42663674
1-(3-methylphenyl)-3-(2-methylprop-2-enyl)urea
CID 114619451
N-(5-methylhexan-2-yl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 86983414
4-methyl-4-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]pentanoic acid
CID 119204241
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
CID 64994342
4-methyl-4-[(3-pyrazol-1-ylphenyl)carbamoylamino]pentanoic acid
CID 122076454
N-[(3-methylphenyl)methyl]-2-(phenylcarbamoylamino)acetamide
CID 38294266
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid (CID 119357214) is 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid is Cc1cccc(NC(=O)NCC(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid?
The InChIKey is KWQUWXPPSXINJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-5-4-6-12(9-11)18-15(23)17-10-13(20)19-16(2,3)8-7-14(21)22/h4-6,9H,7-8,10H2,1-3H3,(H,19,20)(H,21,22)(H2,17,18,23).
What are the key properties of 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid?
4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid has a molecular weight of 321.38 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-[(3-methylphenyl)carbamoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 119357214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).