2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid

C19H25F2N3O4 — CID 122084759

IUPAC2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1OC(F)F
InChIInChI=1S/C19H25F2N3O4/c1-11-2-5-13(8-16(11)28-18(20)21)22-19(27)23-14-6-15(7-14)24(10-17(25)26)9-12-3-4-12/h2,5,8,12,14-15,18H,3-4,6-7,9-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyICKVGLUAVXELJI-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.05
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122084759) has the molecular formula C19H25F2N3O4 and a molecular weight of 397.42 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122084759
Molecular FormulaC19H25F2N3O4
Molecular Weight397.42 g/mol
Exact Mass397.18
IUPAC Name2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1OC(F)F
InChIInChI=1S/C19H25F2N3O4/c1-11-2-5-13(8-16(11)28-18(20)21)22-19(27)23-14-6-15(7-14)24(10-17(25)26)9-12-3-4-12/h2,5,8,12,14-15,18H,3-4,6-7,9-10H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyICKVGLUAVXELJI-UHFFFAOYSA-N
XLogP3.05
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[cyclopropylmethyl-[3-[(3,4-dimethoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073765
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076099
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077967
2-[cyclopropylmethyl-[3-[[4-(methylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074740
2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076721
2-[cyclopropylmethyl-[3-[(3-methoxy-2,5-dimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122091846
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[ethyl-[3-[(3-methoxy-4-propan-2-yloxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122090122
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122084759) is 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid is Cc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1OC(F)F.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is ICKVGLUAVXELJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O4/c1-11-2-5-13(8-16(11)28-18(20)21)22-19(27)23-14-6-15(7-14)24(10-17(25)26)9-12-3-4-12/h2,5,8,12,14-15,18H,3-4,6-7,9-10H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 397.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122084759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).