2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17ClN2O3 — CID 61183462

IUPAC2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H17ClN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-6-4-5-9(14)8(10)3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLNUAVLNQQUTWDI-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.88
Rot. Bonds4

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

2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 61183462) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID61183462
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1c(Cl)cccc1NC(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C13H17ClN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-6-4-5-9(14)8(10)3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyLNUAVLNQQUTWDI-UHFFFAOYSA-N
XLogP2.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 28509571
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 61183463
2-[(3-chloro-2-methylphenyl)carbamoylamino]-2-cyclopropylacetic acid
CID 62709327
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
2-[(2,3-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61207863

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 61183462) is 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1c(Cl)cccc1NC(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is LNUAVLNQQUTWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-6-4-5-9(14)8(10)3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.88, 4 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]-3-methylbutanoic acid is sourced from PubChem (CID 61183462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).