2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C21H26N4O4 — CID 122086331

IUPAC2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
InChIInChI=1S/C21H26N4O4/c26-19(27)11-25(10-12-1-2-12)16-7-15(8-16)23-21(28)22-14-5-6-17-18(9-14)29-20(24-17)13-3-4-13/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,26,27)(H2,22,23,28)
InChIKeyLBLSMGBBPJDWCC-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.15
Rot. Bonds8

About 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122086331) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122086331
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3nc(C4CC4)oc3c2)C1
InChIInChI=1S/C21H26N4O4/c26-19(27)11-25(10-12-1-2-12)16-7-15(8-16)23-21(28)22-14-5-6-17-18(9-14)29-20(24-17)13-3-4-13/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,26,27)(H2,22,23,28)
InChIKeyLBLSMGBBPJDWCC-UHFFFAOYSA-N
XLogP3.15
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075721
2-[[3-(1,3-benzodioxol-5-ylcarbamoylamino)cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073385
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-[(6-cyclopropylpyridazin-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122086987
2-[cyclopropylmethyl-[3-[(4-ethoxy-3-fluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077250
2-[[3-(1-benzofuran-6-ylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122094518
2-[cyclopropylmethyl-[3-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077967
2-[cyclopropylmethyl-[3-[[3-(difluoromethoxy)-4-methylphenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122084759
2-[ethyl-[3-[(2-methoxycarbonyl-1-benzofuran-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076318
2-[cyclopropylmethyl-[3-[(4-ethoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122076099
1-(2-cyclopropyl-1,3-benzoxazol-6-yl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 111926785

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122086331) is 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C1CC(NC(=O)Nc2ccc3nc(C4CC4)oc3c2)C1.
What is the InChIKey of 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is LBLSMGBBPJDWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-19(27)11-25(10-12-1-2-12)16-7-15(8-16)23-21(28)22-14-5-6-17-18(9-14)29-20(24-17)13-3-4-13/h5-6,9,12-13,15-16H,1-4,7-8,10-11H2,(H,26,27)(H2,22,23,28).
What are the key properties of 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-cyclopropyl-1,3-benzoxazol-6-yl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122086331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).