2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid

C14H17N3O4 — CID 62408634

IUPAC2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCC1CC1NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H17N3O4/c1-8-6-11(8)17-14(21)16-10-4-2-9(3-5-10)13(20)15-7-12(18)19/h2-5,8,11H,6-7H2,1H3,(H,15,20)(H,18,19)(H2,16,17,21)
InChIKeyTUXKYLNLVCBOGV-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.03
Rot. Bonds5

About 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid

2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 62408634) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid
PubChem CID62408634
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid
SMILESCC1CC1NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H17N3O4/c1-8-6-11(8)17-14(21)16-10-4-2-9(3-5-10)13(20)15-7-12(18)19/h2-5,8,11H,6-7H2,1H3,(H,15,20)(H,18,19)(H2,16,17,21)
InChIKeyTUXKYLNLVCBOGV-UHFFFAOYSA-N
XLogP1.03
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
2-[[4-(dimethylcarbamoylamino)benzoyl]amino]acetic acid
CID 61196082
2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
1-[4-[1-(methylamino)ethyl]phenyl]-3-(2-methylcyclopropyl)urea
CID 55071535
(Z)-4-[4-(carboxymethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 54609782
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
CID 115426496
2-[[4-(3-cyclobutylpropanoylamino)benzoyl]amino]acetic acid
CID 120522605
2-[[4-(3-cyclohexylbutanoylamino)benzoyl]amino]acetic acid
CID 119220363
2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid (CID 62408634) is 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid is CC1CC1NC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is TUXKYLNLVCBOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8-6-11(8)17-14(21)16-10-4-2-9(3-5-10)13(20)15-7-12(18)19/h2-5,8,11H,6-7H2,1H3,(H,15,20)(H,18,19)(H2,16,17,21).
What are the key properties of 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid?
2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 291.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylcyclopropyl)carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 62408634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).