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

C20H27N3O5 — CID 122076099

IUPAC2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O5/c1-2-28-19(26)14-5-7-15(8-6-14)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-13-3-4-13/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,24,25)(H2,21,22,27)
InChIKeySKIJHOSCCGSJOZ-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.31
Rot. Bonds9

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

2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122076099) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122076099
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1
InChIInChI=1S/C20H27N3O5/c1-2-28-19(26)14-5-7-15(8-6-14)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-13-3-4-13/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,24,25)(H2,21,22,27)
InChIKeySKIJHOSCCGSJOZ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[cyclopropylmethyl-[3-[[4-(methylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122074740
2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084759
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
2-[cyclopropylmethyl-[3-[[4-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092580
4-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122076103
2-[cyclopropylmethyl-[3-[(2-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122087570
2-[cyclopropylmethyl-[3-[(2,4,6-trimethylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073514
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[[3-[[4-(tert-butylcarbamoyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075351
2-[cyclopropylmethyl-[3-[(2-methoxyphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073452
2-[[3-[(3-cyano-2-methylphenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122087273

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122076099) is 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is CCOC(=O)c1ccc(NC(=O)NC2CC(N(CC(=O)O)CC3CC3)C2)cc1.
What is the InChIKey of 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is SKIJHOSCCGSJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-2-28-19(26)14-5-7-15(8-6-14)21-20(27)22-16-9-17(10-16)23(12-18(24)25)11-13-3-4-13/h5-8,13,16-17H,2-4,9-12H2,1H3,(H,24,25)(H2,21,22,27).
What are the key properties of 2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 389.45 g/mol, XLogP of 2.31, 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-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122076099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).