2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid

C18H27N3O4 — CID 122126211

IUPAC2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1ccccc1C(CC(=O)NCC(CC(C)C)C(=O)O)NC(N)=O
InChIInChI=1S/C18H27N3O4/c1-11(2)8-13(17(23)24)10-20-16(22)9-15(21-18(19)25)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,20,22)(H,23,24)(H3,19,21,25)
InChIKeyDDWDJHDFSDPPOA-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.96
Rot. Bonds9

About 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid

2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122126211) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
PubChem CID122126211
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid
SMILESCc1ccccc1C(CC(=O)NCC(CC(C)C)C(=O)O)NC(N)=O
InChIInChI=1S/C18H27N3O4/c1-11(2)8-13(17(23)24)10-20-16(22)9-15(21-18(19)25)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,20,22)(H,23,24)(H3,19,21,25)
InChIKeyDDWDJHDFSDPPOA-UHFFFAOYSA-N
XLogP1.96
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
N-(3-aminobutyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119495043
N-(1-amino-4-methylpentan-2-yl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119585603
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(carbamoylamino)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119525416
N-(2-amino-2-methylpropyl)-3-(carbamoylamino)-3-(2-methylphenyl)propanamide
CID 119625989
4-[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]butanoic acid
CID 119352945
(3R)-3-(carbamoylamino)-N-[(1R)-1-(2-methylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 26081925
3-(carbamoylamino)-N-[1-(2-methylphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 42931334
3-(carbamoylamino)-N-[1-(5-methylfuran-2-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 86980661
3-(carbamoylamino)-3-(2-methylphenyl)-N-(9H-xanthen-9-yl)propanamide
CID 56547355
3-(carbamoylamino)-N-[2-(cycloheptylamino)ethyl]-3-(2-methylphenyl)propanamide
CID 119619279
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid (CID 122126211) is 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid is Cc1ccccc1C(CC(=O)NCC(CC(C)C)C(=O)O)NC(N)=O.
What is the InChIKey of 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is DDWDJHDFSDPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-11(2)8-13(17(23)24)10-20-16(22)9-15(21-18(19)25)14-7-5-4-6-12(14)3/h4-7,11,13,15H,8-10H2,1-3H3,(H,20,22)(H,23,24)(H3,19,21,25).
What are the key properties of 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid?
2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(carbamoylamino)-3-(2-methylphenyl)propanoyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122126211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).