2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C18H23N3O5 — CID 122073385

IUPAC2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H23N3O5/c22-17(23)9-21(8-11-1-2-11)14-5-13(6-14)20-18(24)19-12-3-4-15-16(7-12)26-10-25-15/h3-4,7,11,13-14H,1-2,5-6,8-10H2,(H,22,23)(H2,19,20,24)
InChIKeyGGQQQZCNSGIYDY-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.86
Rot. Bonds7

About 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122073385) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122073385
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H23N3O5/c22-17(23)9-21(8-11-1-2-11)14-5-13(6-14)20-18(24)19-12-3-4-15-16(7-12)26-10-25-15/h3-4,7,11,13-14H,1-2,5-6,8-10H2,(H,22,23)(H2,19,20,24)
InChIKeyGGQQQZCNSGIYDY-UHFFFAOYSA-N
XLogP1.86
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)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-(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-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122086331
2-[1,3-benzodioxol-5-ylcarbamoyl(cyclopropylmethyl)amino]acetic acid
CID 43655636
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-[[4-(2-oxoazetidin-1-yl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122092580
2-[cyclopropylmethyl-[3-[(2,4,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122079542
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-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122073385) is 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is GGQQQZCNSGIYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-17(23)9-21(8-11-1-2-11)14-5-13(6-14)20-18(24)19-12-3-4-15-16(7-12)26-10-25-15/h3-4,7,11,13-14H,1-2,5-6,8-10H2,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 361.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122073385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).