4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

C16H23NO4 — CID 22507600

IUPAC4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17(11-7-10-14(18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
InChIKeyPCKHPPARUKMUTN-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.29
Rot. Bonds6

About 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid

4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (PubChem CID 22507600) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
PubChem CID22507600
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
SMILESCC(C)(C)OC(=O)N(CCCC(=O)O)Cc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17(11-7-10-14(18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19)
InChIKeyPCKHPPARUKMUTN-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The IUPAC name of 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid (CID 22507600) is 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is CC(C)(C)OC(=O)N(CCCC(=O)O)Cc1ccccc1.
What is the InChIKey of 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
The InChIKey is PCKHPPARUKMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17(11-7-10-14(18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,18,19).
What are the key properties of 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid?
4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid is sourced from PubChem (CID 22507600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).