chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid

C14H21ClNO6P — CID 88548354

IUPACchloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid
SMILESCCC[C@@H](C(=O)OP(=O)(O)Cl)N(OCC)c1ccc(OC)cc1
InChIInChI=1S/C14H21ClNO6P/c1-4-6-13(14(17)22-23(15,18)19)16(21-5-2)11-7-9-12(20-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKMHMPALDKWCOIH-ZDUSSCGKSA-N
MW365.75 g/mol
LogP3.50
Rot. Bonds9

About chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid

chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid (PubChem CID 88548354) has the molecular formula C14H21ClNO6P and a molecular weight of 365.75 g/mol. Its IUPAC name is chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid
PubChem CID88548354
Molecular FormulaC14H21ClNO6P
Molecular Weight365.75 g/mol
Exact Mass365.08
IUPAC Namechloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid
SMILESCCC[C@@H](C(=O)OP(=O)(O)Cl)N(OCC)c1ccc(OC)cc1
InChIInChI=1S/C14H21ClNO6P/c1-4-6-13(14(17)22-23(15,18)19)16(21-5-2)11-7-9-12(20-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyKMHMPALDKWCOIH-ZDUSSCGKSA-N
XLogP3.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.75
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
CID 88548153
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid
CID 88548289
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
1-(4-methoxyphenyl)-3-propylhexan-2-one
CID 82986928
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
2-(N-butanoyl-4-methoxyanilino)acetic acid
CID 28765925
2-chloro-N-(4-methoxyphenyl)-N-methylacetamide
CID 4714233
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551

Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid (CID 88548354) is chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid is CCC[C@@H](C(=O)OP(=O)(O)Cl)N(OCC)c1ccc(OC)cc1.
What is the InChIKey of chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid?
The InChIKey is KMHMPALDKWCOIH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21ClNO6P/c1-4-6-13(14(17)22-23(15,18)19)16(21-5-2)11-7-9-12(20-3)10-8-11/h7-10,13H,4-6H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid?
chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid has a molecular weight of 365.75 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid is sourced from PubChem (CID 88548354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).