[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate

C20H22N2O5 — CID 66926727

IUPAC[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(C(N)=O)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-3-9-18(23)27-17-12-15(19(21)24)10-11-16(17)22-20(25)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H2,21,24)(H,22,25)
InChIKeyVCABEJSELCACLK-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.63
Rot. Bonds8

About [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate

[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate (PubChem CID 66926727) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate.

Molecular Properties

Compound Name[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate
PubChem CID66926727
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate
SMILESCCCCC(=O)Oc1cc(C(N)=O)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-3-9-18(23)27-17-12-15(19(21)24)10-11-16(17)22-20(25)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H2,21,24)(H,22,25)
InChIKeyVCABEJSELCACLK-UHFFFAOYSA-N
XLogP3.63
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-butanoyloxy-2-(phenylmethoxycarbonylamino)phenyl]butanoic acid
CID 69020148
benzyl 4-tridecanoyloxybenzoate
CID 22002898
4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
CID 139741071
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl heptadecanoate
CID 522569
[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136158
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
3-(4-methylpiperazin-1-yl)-4-(phenylmethoxycarbonylamino)benzoic acid
CID 118536103
benzyl N-(5-carbamoyl-2-morpholin-4-ylphenyl)carbamate
CID 90204404
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
butyl 4-(phenylmethoxycarbonylamino)butanoate
CID 102295168

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate?
The IUPAC name of [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate (CID 66926727) is [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate.
What is the SMILES notation for [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate?
The canonical SMILES for [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate is CCCCC(=O)Oc1cc(C(N)=O)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate?
The InChIKey is VCABEJSELCACLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-9-18(23)27-17-12-15(19(21)24)10-11-16(17)22-20(25)26-13-14-7-5-4-6-8-14/h4-8,10-12H,2-3,9,13H2,1H3,(H2,21,24)(H,22,25).
What are the key properties of [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate?
[5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate has a molecular weight of 370.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-2-(phenylmethoxycarbonylamino)phenyl] pentanoate is sourced from PubChem (CID 66926727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).