2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C17H28Cl2NO4PS3 — CID 90119412

IUPAC2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCC(C)C(N)C(=O)O.CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H15Cl2O2PS3.C6H13NO2/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;1-3-4(2)5(7)6(8)9/h5-7H,3-4,8H2,1-2H3;4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyJEPXOFMAJRHALZ-UHFFFAOYSA-N
MW508.50 g/mol
LogP6.52
Rot. Bonds11

About 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 90119412) has the molecular formula C17H28Cl2NO4PS3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID90119412
Molecular FormulaC17H28Cl2NO4PS3
Molecular Weight508.50 g/mol
Exact Mass507.03
IUPAC Name2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCC(C)C(N)C(=O)O.CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C11H15Cl2O2PS3.C6H13NO2/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;1-3-4(2)5(7)6(8)9/h5-7H,3-4,8H2,1-2H3;4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyJEPXOFMAJRHALZ-UHFFFAOYSA-N
XLogP6.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-amino-3-sulfanylpropanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119734
2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119428
CID 87590812
CID 87590812
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;azane
CID 87185080
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 90119412) is 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCC(C)C(N)C(=O)O.CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is JEPXOFMAJRHALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2O2PS3.C6H13NO2/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;1-3-4(2)5(7)6(8)9/h5-7H,3-4,8H2,1-2H3;4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 508.50 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 90119412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).