[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid

C16H23ClNO6P — CID 91514585

IUPAC[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
SMILESCCCC(=O)OC(C)OC(=O)NC[C@H](CP(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClNO6P/c1-3-4-15(19)23-11(2)24-16(20)18-9-13(10-25(21)22)12-5-7-14(17)8-6-12/h5-8,11,13,21-22H,3-4,9-10H2,1-2H3,(H,18,20)/t11?,13-/m1/s1
InChIKeySKLSWADJWXSEQX-GLGOKHISSA-N
MW391.79 g/mol
LogP3.14
Rot. Bonds9

About [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid

[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid (PubChem CID 91514585) has the molecular formula C16H23ClNO6P and a molecular weight of 391.79 g/mol. Its IUPAC name is [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid.

Molecular Properties

Compound Name[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
PubChem CID91514585
Molecular FormulaC16H23ClNO6P
Molecular Weight391.79 g/mol
Exact Mass391.10
IUPAC Name[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid
SMILESCCCC(=O)OC(C)OC(=O)NC[C@H](CP(O)O)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClNO6P/c1-3-4-15(19)23-11(2)24-16(20)18-9-13(10-25(21)22)12-5-7-14(17)8-6-12/h5-8,11,13,21-22H,3-4,9-10H2,1-2H3,(H,18,20)/t11?,13-/m1/s1
InChIKeySKLSWADJWXSEQX-GLGOKHISSA-N
XLogP3.14
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.79
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-butanoyloxyethoxycarbonylamino)-1-(4-chlorophenyl)propyl]-methylphosphinic acid
CID 67199504
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
(3R)-3-(4-chlorophenyl)-4-[1-(2-methylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 90989841
(3R)-3-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)propoxycarbonylamino]butanoic acid
CID 91531091
ethyl 3-(4-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 72970811
2-(4-chlorophenyl)-4-[1-(2,2-dimethylpropanoyloxy)ethoxycarbonylamino]butanoic acid
CID 66754617
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
(3S)-3-(4-chlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 44516385
sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
CID 173014826
3-(4-chlorophenyl)-4-(ethylamino)butanoic acid
CID 142142962

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid?
The IUPAC name of [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid (CID 91514585) is [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid.
What is the SMILES notation for [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid?
The canonical SMILES for [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid is CCCC(=O)OC(C)OC(=O)NC[C@H](CP(O)O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid?
The InChIKey is SKLSWADJWXSEQX-GLGOKHISSA-N. The full InChI is InChI=1S/C16H23ClNO6P/c1-3-4-15(19)23-11(2)24-16(20)18-9-13(10-25(21)22)12-5-7-14(17)8-6-12/h5-8,11,13,21-22H,3-4,9-10H2,1-2H3,(H,18,20)/t11?,13-/m1/s1.
What are the key properties of [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid?
[(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid has a molecular weight of 391.79 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(1-butanoyloxyethoxycarbonylamino)-2-(4-chlorophenyl)propyl]phosphonous acid is sourced from PubChem (CID 91514585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).