2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid

C13H17ClN2O3 — CID 65219270

IUPAC2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-9(12(17)18)7-15-13(19)16-11-6-4-5-10(14)8(11)2/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYQKDDYRAFAUQHO-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.88
Rot. Bonds5

About 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid

2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65219270) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65219270
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cccc(Cl)c1C)C(=O)O
InChIInChI=1S/C13H17ClN2O3/c1-3-9(12(17)18)7-15-13(19)16-11-6-4-5-10(14)8(11)2/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyYQKDDYRAFAUQHO-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
5-amino-N-(3-chloro-2-methylphenyl)-2-ethylpentanamide
CID 112517469
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
2-[(quinolin-8-ylcarbamoylamino)methyl]butanoic acid
CID 65219312
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
2-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 65223662
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid (CID 65219270) is 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cccc(Cl)c1C)C(=O)O.
What is the InChIKey of 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is YQKDDYRAFAUQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-9(12(17)18)7-15-13(19)16-11-6-4-5-10(14)8(11)2/h4-6,9H,3,7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid?
2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-2-methylphenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65219270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).