2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

C20H27N3O5 — CID 122077967

IUPAC2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCOC(=O)Cc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O5/c1-28-19(26)8-13-4-6-15(7-5-13)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-14-2-3-14/h4-7,14,16-17H,2-3,8-12H2,1H3,(H,24,25)(H2,21,22,27)
InChIKeyZOWAQKJRWWDTFF-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.85
Rot. Bonds9

About 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid

2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122077967) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122077967
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCOC(=O)Cc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O5/c1-28-19(26)8-13-4-6-15(7-5-13)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-14-2-3-14/h4-7,14,16-17H,2-3,8-12H2,1H3,(H,24,25)(H2,21,22,27)
InChIKeyZOWAQKJRWWDTFF-UHFFFAOYSA-N
XLogP1.85
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)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-(methylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074740
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-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[cyclopropylmethyl-[3-[[4-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092580
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084759
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[cyclopropylmethyl-[3-[[3-(2-methylpropoxy)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076721
2-[ethyl-[3-[(4-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid (CID 122077967) is 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is COC(=O)Cc1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is ZOWAQKJRWWDTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-28-19(26)8-13-4-6-15(7-5-13)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-14-2-3-14/h4-7,14,16-17H,2-3,8-12H2,1H3,(H,24,25)(H2,21,22,27).
What are the key properties of 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122077967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).