nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate

C22H35NO4 — CID 6423362

IUPACnonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
SMILESCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCCC
InChIInChI=1S/C22H35NO4/c1-3-5-6-7-8-9-13-17-26-21(24)20(23-22(25)27-16-4-2)18-19-14-11-10-12-15-19/h10-12,14-15,20H,3-9,13,16-18H2,1-2H3,(H,23,25)
InChIKeyMVAXKCQIZJFKQO-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.03
Rot. Bonds14

About nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate

nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate (PubChem CID 6423362) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate.

Molecular Properties

Compound Namenonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
PubChem CID6423362
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namenonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
SMILESCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCCC
InChIInChI=1S/C22H35NO4/c1-3-5-6-7-8-9-13-17-26-21(24)20(23-22(25)27-16-4-2)18-19-14-11-10-12-15-19/h10-12,14-15,20H,3-9,13,16-18H2,1-2H3,(H,23,25)
InChIKeyMVAXKCQIZJFKQO-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674

Frequently Asked Questions

What is the IUPAC name of nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate?
The IUPAC name of nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate (CID 6423362) is nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate.
What is the SMILES notation for nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate?
The canonical SMILES for nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate is CCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCCC.
What is the InChIKey of nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate?
The InChIKey is MVAXKCQIZJFKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4/c1-3-5-6-7-8-9-13-17-26-21(24)20(23-22(25)27-16-4-2)18-19-14-11-10-12-15-19/h10-12,14-15,20H,3-9,13,16-18H2,1-2H3,(H,23,25).
What are the key properties of nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate?
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate has a molecular weight of 377.53 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate is sourced from PubChem (CID 6423362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).