butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate

C15H28N2O7 — CID 58928892

IUPACbutyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate
SMILESCCCCOC(=O)C(CO)NC(=O)NC(CO)C(=O)OCCCC
InChIInChI=1S/C15H28N2O7/c1-3-5-7-23-13(20)11(9-18)16-15(22)17-12(10-19)14(21)24-8-6-4-2/h11-12,18-19H,3-10H2,1-2H3,(H2,16,17,22)
InChIKeyUZUVCFHIEPVSSF-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.31
Rot. Bonds12

About butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate

butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate (PubChem CID 58928892) has the molecular formula C15H28N2O7 and a molecular weight of 348.40 g/mol. Its IUPAC name is butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebutyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate
PubChem CID58928892
Molecular FormulaC15H28N2O7
Molecular Weight348.40 g/mol
Exact Mass348.19
IUPAC Namebutyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate
SMILESCCCCOC(=O)C(CO)NC(=O)NC(CO)C(=O)OCCCC
InChIInChI=1S/C15H28N2O7/c1-3-5-7-23-13(20)11(9-18)16-15(22)17-12(10-19)14(21)24-8-6-4-2/h11-12,18-19H,3-10H2,1-2H3,(H2,16,17,22)
InChIKeyUZUVCFHIEPVSSF-UHFFFAOYSA-N
XLogP-0.31
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate?
The IUPAC name of butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate (CID 58928892) is butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate.
What is the SMILES notation for butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate?
The canonical SMILES for butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate is CCCCOC(=O)C(CO)NC(=O)NC(CO)C(=O)OCCCC.
What is the InChIKey of butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate?
The InChIKey is UZUVCFHIEPVSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O7/c1-3-5-7-23-13(20)11(9-18)16-15(22)17-12(10-19)14(21)24-8-6-4-2/h11-12,18-19H,3-10H2,1-2H3,(H2,16,17,22).
What are the key properties of butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate?
butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate has a molecular weight of 348.40 g/mol, XLogP of -0.31, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-butoxy-3-hydroxy-1-oxopropan-2-yl)carbamoylamino]-3-hydroxypropanoate is sourced from PubChem (CID 58928892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).