acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide

C17H25N3O5 — CID 154918670

IUPACacetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCC(=O)O.NCCCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C15H21N3O3.C2H4O2/c16-8-4-5-9-17-15(20)14-13(18-12(19)10-21-14)11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,13-14H,4-5,8-10,16H2,(H,17,20)(H,18,19);1H3,(H,3,4)/t13-,14+;/m1./s1
InChIKeyPXDMKMZPPWAABO-DFQHDRSWSA-N
MW351.40 g/mol
LogP0.19
Rot. Bonds6

About acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide

acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide (PubChem CID 154918670) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide
PubChem CID154918670
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameacetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide
SMILESCC(=O)O.NCCCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C15H21N3O3.C2H4O2/c16-8-4-5-9-17-15(20)14-13(18-12(19)10-21-14)11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,13-14H,4-5,8-10,16H2,(H,17,20)(H,18,19);1H3,(H,3,4)/t13-,14+;/m1./s1
InChIKeyPXDMKMZPPWAABO-DFQHDRSWSA-N
XLogP0.19
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide?
The IUPAC name of acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide (CID 154918670) is acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide?
The canonical SMILES for acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide is CC(=O)O.NCCCCNC(=O)[C@H]1OCC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide?
The InChIKey is PXDMKMZPPWAABO-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H21N3O3.C2H4O2/c16-8-4-5-9-17-15(20)14-13(18-12(19)10-21-14)11-6-2-1-3-7-11;1-2(3)4/h1-3,6-7,13-14H,4-5,8-10,16H2,(H,17,20)(H,18,19);1H3,(H,3,4)/t13-,14+;/m1./s1.
What are the key properties of acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide?
acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide has a molecular weight of 351.40 g/mol, XLogP of 0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,3R)-N-(4-aminobutyl)-5-oxo-3-phenylmorpholine-2-carboxamide is sourced from PubChem (CID 154918670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).