2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

C21H31N3O4 — CID 122076721

IUPAC2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCC(C)COc1cccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C21H31N3O4/c1-14(2)13-28-19-5-3-4-16(10-19)22-21(27)23-17-8-18(9-17)24(12-20(25)26)11-15-6-7-15/h3-5,10,14-15,17-18H,6-9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyHIKJPICDQNOZEP-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.17
Rot. Bonds10

About 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122076721) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122076721
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCC(C)COc1cccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1
InChIInChI=1S/C21H31N3O4/c1-14(2)13-28-19-5-3-4-16(10-19)22-21(27)23-17-8-18(9-17)24(12-20(25)26)11-15-6-7-15/h3-5,10,14-15,17-18H,6-9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyHIKJPICDQNOZEP-UHFFFAOYSA-N
XLogP3.17
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]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-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084759
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
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-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076099
2-[ethyl-[3-[(3-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073438
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122076721) is 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is CC(C)COc1cccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)c1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is HIKJPICDQNOZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-14(2)13-28-19-5-3-4-16(10-19)22-21(27)23-17-8-18(9-17)24(12-20(25)26)11-15-6-7-15/h3-5,10,14-15,17-18H,6-9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27).
What are the key properties of 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 389.50 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122076721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).