2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid

C14H18ClNO3 — CID 107095969

IUPAC2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-8(2)11(14(18)19)7-16-13(17)10-5-4-6-12(15)9(10)3/h4-6,8,11H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDDERUIOZKUNMTP-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.74
Rot. Bonds5

About 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 107095969) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID107095969
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO3/c1-8(2)11(14(18)19)7-16-13(17)10-5-4-6-12(15)9(10)3/h4-6,8,11H,7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDDERUIOZKUNMTP-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
3-chloro-N-(2-hydroxy-2-phenylethyl)-2-methylbenzamide
CID 107097712
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65219903
(2S)-2-[(3-chloro-2-methylbenzoyl)amino]propanoic acid
CID 107095878
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
2-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220450
2-[[3-(2,6-dichlorophenyl)prop-2-enoylamino]methyl]-3-methylbutanoic acid
CID 77061324
3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-2-methylbenzamide
CID 107097794
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 102801287
2-[[[2-(difluoromethoxy)benzoyl]amino]methyl]-3-methylbutanoic acid
CID 65220322
3-chloro-N-(3-iodopropyl)-2-methylbenzamide
CID 107100281
3-chloro-N-(4-iodobutyl)-2-methylbenzamide
CID 107100317

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid (CID 107095969) is 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid is Cc1c(Cl)cccc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is DDERUIOZKUNMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-8(2)11(14(18)19)7-16-13(17)10-5-4-6-12(15)9(10)3/h4-6,8,11H,7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 107095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).