4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid

C16H22N2O4 — CID 122023092

IUPAC4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccc(O)cc1)CC1CC1
InChIInChI=1S/C16H22N2O4/c19-14-7-5-13(6-8-14)11-18(10-12-3-4-12)16(22)17-9-1-2-15(20)21/h5-8,12,19H,1-4,9-11H2,(H,17,22)(H,20,21)
InChIKeyVJKXWWDRGWCOMS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.18
Rot. Bonds8

About 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid

4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 122023092) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
PubChem CID122023092
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(Cc1ccc(O)cc1)CC1CC1
InChIInChI=1S/C16H22N2O4/c19-14-7-5-13(6-8-14)11-18(10-12-3-4-12)16(22)17-9-1-2-15(20)21/h5-8,12,19H,1-4,9-11H2,(H,17,22)(H,20,21)
InChIKeyVJKXWWDRGWCOMS-UHFFFAOYSA-N
XLogP2.18
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid (CID 122023092) is 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(Cc1ccc(O)cc1)CC1CC1.
What is the InChIKey of 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is VJKXWWDRGWCOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-14-7-5-13(6-8-14)11-18(10-12-3-4-12)16(22)17-9-1-2-15(20)21/h5-8,12,19H,1-4,9-11H2,(H,17,22)(H,20,21).
What are the key properties of 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid?
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).