2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

C15H20ClN3O4 — CID 122126467

IUPAC2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1ccc(Cl)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C15H20ClN3O4/c1-8(2)5-9(14(21)22)7-18-15(23)19-10-3-4-12(16)11(6-10)13(17)20/h3-4,6,8-9H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeySFJAXMWANDCPNO-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.31
Rot. Bonds7

About 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid

2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (PubChem CID 122126467) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
PubChem CID122126467
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Nc1ccc(Cl)c(C(N)=O)c1)C(=O)O
InChIInChI=1S/C15H20ClN3O4/c1-8(2)5-9(14(21)22)7-18-15(23)19-10-3-4-12(16)11(6-10)13(17)20/h3-4,6,8-9H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23)
InChIKeySFJAXMWANDCPNO-UHFFFAOYSA-N
XLogP2.31
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]amino]methyl]-4-methylpentanoic acid
CID 120528522
2-[[(5-carbamoyl-2-fluorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 122126472
1-(2-acetyl-4-methylpentyl)-3-(4-chlorophenyl)urea
CID 158191515
2-[[(2-bromo-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid
CID 81281262
2-chloro-5-[[3-(ethylamino)-2-methylpropanoyl]amino]benzamide
CID 55122685
2-chloro-5-(2-methoxypropanoylamino)benzamide
CID 47303789
1-(3,4-dichlorophenyl)-3-(3-methyl-2-propan-2-ylbutyl)urea
CID 102916216
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
5-[(2-bromo-3-methylbutanoyl)amino]-2-chlorobenzamide
CID 43699184
2-chloro-N-methyl-4-(2-methylpropylcarbamoylamino)benzamide
CID 47325563
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
methyl (2S)-2-[(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)methyl]-4-methylpentanoate
CID 95782828

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid (CID 122126467) is 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)Nc1ccc(Cl)c(C(N)=O)c1)C(=O)O.
What is the InChIKey of 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is SFJAXMWANDCPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4/c1-8(2)5-9(14(21)22)7-18-15(23)19-10-3-4-12(16)11(6-10)13(17)20/h3-4,6,8-9H,5,7H2,1-2H3,(H2,17,20)(H,21,22)(H2,18,19,23).
What are the key properties of 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid?
2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 341.80 g/mol, XLogP of 2.31, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-carbamoyl-4-chlorophenyl)carbamoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122126467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).