4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid

C15H17N3O4 — CID 122075730

IUPAC4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C15H17N3O4/c19-13(20)2-1-7-16-15(21)17-10-5-6-12-11(8-10)18-14(22-12)9-3-4-9/h5-6,8-9H,1-4,7H2,(H,19,20)(H2,16,17,21)
InChIKeyYAHROJMHBDDPGV-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.69
Rot. Bonds6

About 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid

4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid (PubChem CID 122075730) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
PubChem CID122075730
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C15H17N3O4/c19-13(20)2-1-7-16-15(21)17-10-5-6-12-11(8-10)18-14(22-12)9-3-4-9/h5-6,8-9H,1-4,7H2,(H,19,20)(H2,16,17,21)
InChIKeyYAHROJMHBDDPGV-UHFFFAOYSA-N
XLogP2.69
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103577
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-methylpyrazol-4-yl)urea
CID 71940384
1-cyclooctyl-3-(2-cyclopropyl-1,3-benzoxazol-5-yl)urea
CID 71895854
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-[[4-(methylsulfonylmethyl)phenyl]methyl]urea
CID 47050889
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111443081
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-(cyclopropylmethylamino)acetamide
CID 60865852
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-4-carboxamide;hydrochloride
CID 119290775
tert-butyl N-[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)amino]propyl]carbamate
CID 113269152
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 119726041
2-[[3-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122075721
1-(2-cyclopropyl-1,3-benzoxazol-5-yl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754574
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-nitrocyclopropane-1-carboxamide
CID 51117633

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid (CID 122075730) is 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
The InChIKey is YAHROJMHBDDPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13(20)2-1-7-16-15(21)17-10-5-6-12-11(8-10)18-14(22-12)9-3-4-9/h5-6,8-9H,1-4,7H2,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid?
4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid has a molecular weight of 303.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopropyl-1,3-benzoxazol-5-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122075730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).