2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

C15H23Cl2N2O5PS3 — CID 90119428

IUPAC2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15Cl2O2PS3.C4H8N2O3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;5-2(4(8)9)1-3(6)7/h5-7H,3-4,8H2,1-2H3;2H,1,5H2,(H2,6,7)(H,8,9)
InChIKeySQEGLZPQMPTOOG-UHFFFAOYSA-N
MW509.44 g/mol
LogP4.35
Rot. Bonds11

About 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane

2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (PubChem CID 90119428) has the molecular formula C15H23Cl2N2O5PS3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
PubChem CID90119428
Molecular FormulaC15H23Cl2N2O5PS3
Molecular Weight509.44 g/mol
Exact Mass507.99
IUPAC Name2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
SMILESCCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15Cl2O2PS3.C4H8N2O3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;5-2(4(8)9)1-3(6)7/h5-7H,3-4,8H2,1-2H3;2H,1,5H2,(H2,6,7)(H,8,9)
InChIKeySQEGLZPQMPTOOG-UHFFFAOYSA-N
XLogP4.35
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-amino-3-methylpentanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane
CID 90119412
CID 87590812
CID 87590812
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 9167168
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
(2S)-4-amino-2-[(2,5-dichlorobenzoyl)amino]-4-oxobutanoic acid
CID 29282640
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
(2R)-1-(2,5-dichlorophenyl)sulfanylpropan-2-amine
CID 104889169
ethyl 1-[2-(2,5-dichlorophenyl)sulfanylethyl]tetrazole-5-carboxylate
CID 79309575
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane (CID 90119428) is 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl.NC(=O)CC(N)C(=O)O.
What is the InChIKey of 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
The InChIKey is SQEGLZPQMPTOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2O2PS3.C4H8N2O3/c1-3-14-16(17,15-4-2)19-8-18-11-7-9(12)5-6-10(11)13;5-2(4(8)9)1-3(6)7/h5-7H,3-4,8H2,1-2H3;2H,1,5H2,(H2,6,7)(H,8,9).
What are the key properties of 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane?
2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane has a molecular weight of 509.44 g/mol, XLogP of 4.35, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-oxobutanoic acid;(2,5-dichlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 90119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).