(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate

C19H26ClNO6 — CID 66755194

IUPAC(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
SMILESCCCC(=O)O[C@H](CCC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO6/c1-3-6-16(22)26-18(7-4-2)27-19(24)21-13-5-8-17(23)25-15-11-9-14(20)10-12-15/h9-12,18H,3-8,13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyOHEDOHGWVUUYAK-SFHVURJKSA-N
MW399.87 g/mol
LogP4.22
Rot. Bonds11

About (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate

(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate (PubChem CID 66755194) has the molecular formula C19H26ClNO6 and a molecular weight of 399.87 g/mol. Its IUPAC name is (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
PubChem CID66755194
Molecular FormulaC19H26ClNO6
Molecular Weight399.87 g/mol
Exact Mass399.14
IUPAC Name(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
SMILESCCCC(=O)O[C@H](CCC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C19H26ClNO6/c1-3-6-16(22)26-18(7-4-2)27-19(24)21-13-5-8-17(23)25-15-11-9-14(20)10-12-15/h9-12,18H,3-8,13H2,1-2H3,(H,21,24)/t18-/m0/s1
InChIKeyOHEDOHGWVUUYAK-SFHVURJKSA-N
XLogP4.22
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
CID 173014826
sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
CID 173014754
sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
CID 173024139
(4-chlorophenyl) pentanoate
CID 532709
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
CID 173024041
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
4-(1-benzoyloxybutoxycarbonylamino)-2-(4-chlorophenyl)butanoic acid
CID 66753215

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate?
The IUPAC name of (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate (CID 66755194) is (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate.
What is the SMILES notation for (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate?
The canonical SMILES for (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate is CCCC(=O)O[C@H](CCC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate?
The InChIKey is OHEDOHGWVUUYAK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H26ClNO6/c1-3-6-16(22)26-18(7-4-2)27-19(24)21-13-5-8-17(23)25-15-11-9-14(20)10-12-15/h9-12,18H,3-8,13H2,1-2H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate?
(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate has a molecular weight of 399.87 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate is sourced from PubChem (CID 66755194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).