2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid

C13H18N2O3 — CID 63021042

IUPAC2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NC(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-7(2)14-13(18)15-10-5-8(3)9(4)11(6-10)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyMTTLDNRAZCVGHH-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.53
Rot. Bonds3

About 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid

2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid (PubChem CID 63021042) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
PubChem CID63021042
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
SMILESCc1cc(NC(=O)NC(C)C)cc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-7(2)14-13(18)15-10-5-8(3)9(4)11(6-10)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyMTTLDNRAZCVGHH-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-5-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63023671
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 104829296
5-[1-(dimethylamino)propan-2-ylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 82939834
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
2,3-dimethyl-5-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 63279593
5-(cyclopropylmethylcarbamoylamino)-2,3-dimethylbenzoic acid
CID 63023487
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
CID 76982183
2,3-dimethyl-5-(thiane-2-carbonylamino)benzoic acid
CID 80594176
2,3-dimethyl-5-(oxan-3-ylcarbamoylamino)benzoic acid
CID 63361645

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid (CID 63021042) is 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid is Cc1cc(NC(=O)NC(C)C)cc(C(=O)O)c1C.
What is the InChIKey of 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is MTTLDNRAZCVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-7(2)14-13(18)15-10-5-8(3)9(4)11(6-10)12(16)17/h5-7H,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid?
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63021042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).