2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid

C13H17N3O4 — CID 63112521

IUPAC2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)NCCC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-7-5-8(2)11(9(6-7)12(18)19)16-13(20)15-4-3-10(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyXXQDVJWOUZKSLL-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.00
Rot. Bonds5

About 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid

2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid (PubChem CID 63112521) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
PubChem CID63112521
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
SMILESCc1cc(C)c(NC(=O)NCCC(N)=O)c(C(=O)O)c1
InChIInChI=1S/C13H17N3O4/c1-7-5-8(2)11(9(6-7)12(18)19)16-13(20)15-4-3-10(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyXXQDVJWOUZKSLL-UHFFFAOYSA-N
XLogP1.00
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403141
3,5-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzoic acid
CID 63112729
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138
2-(2,2-dimethylbutanoylamino)-3,5-dimethylbenzoic acid
CID 55176919

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid (CID 63112521) is 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid is Cc1cc(C)c(NC(=O)NCCC(N)=O)c(C(=O)O)c1.
What is the InChIKey of 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
The InChIKey is XXQDVJWOUZKSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-5-8(2)11(9(6-7)12(18)19)16-13(20)15-4-3-10(14)17/h5-6H,3-4H2,1-2H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid?
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid has a molecular weight of 279.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 63112521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).