(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide

C18H26N3O4PS — CID 141174127

IUPAC(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide
SMILESCC(C)OP(=O)(OC(C)C)N(Cc1ccccc1)/C(CS)=C(\C#N)C(N)=O
InChIInChI=1S/C18H26N3O4PS/c1-13(2)24-26(23,25-14(3)4)21(11-15-8-6-5-7-9-15)17(12-27)16(10-19)18(20)22/h5-9,13-14,27H,11-12H2,1-4H3,(H2,20,22)/b17-16+
InChIKeyIYGLYHDWMVYTDZ-WUKNDPDISA-N
MW411.46 g/mol
LogP3.64
Rot. Bonds10

About (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide

(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide (PubChem CID 141174127) has the molecular formula C18H26N3O4PS and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide
PubChem CID141174127
Molecular FormulaC18H26N3O4PS
Molecular Weight411.46 g/mol
Exact Mass411.14
IUPAC Name(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide
SMILESCC(C)OP(=O)(OC(C)C)N(Cc1ccccc1)/C(CS)=C(\C#N)C(N)=O
InChIInChI=1S/C18H26N3O4PS/c1-13(2)24-26(23,25-14(3)4)21(11-15-8-6-5-7-9-15)17(12-27)16(10-19)18(20)22/h5-9,13-14,27H,11-12H2,1-4H3,(H2,20,22)/b17-16+
InChIKeyIYGLYHDWMVYTDZ-WUKNDPDISA-N
XLogP3.64
TPSA105.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-methyl-4-phenylbut-2-enamide
CID 68906819
(Z)-2-cyano-3-(2-phenylethylamino)-3-sulfanylprop-2-enamide
CID 102051968
2-amino-2-di(propan-2-yloxy)phosphoryl-3-phenylpropanenitrile
CID 15470139
prop-2-enyl N-benzyl-N-[(3S)-1-cyano-5-methyl-2-oxohexan-3-yl]carbamate
CID 102205788
N-benzyl-2-cyano-N-propan-2-ylacetamide
CID 24702925
benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87121485
3-amino-N-benzyl-N-(cyanomethyl)-2-methylpropanamide
CID 55104706
N-benzyl-3-cyano-N,2-dimethylpropanamide
CID 82113791
tert-butyl N-[(2S,3S)-1-[benzyl-[propan-2-yl(propan-2-yloxy)phosphoryl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90688024
3-[benzyl(cyanomethyl)amino]butanoic acid
CID 13242199
benzyl 2-cyano-3-methylbut-2-enoate
CID 58322046
N-benzyl-N-(cyanomethyl)-3-(2-methylpropoxy)propanamide
CID 51087819

Frequently Asked Questions

What is the IUPAC name of (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide?
The IUPAC name of (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide (CID 141174127) is (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide.
What is the SMILES notation for (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide?
The canonical SMILES for (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide is CC(C)OP(=O)(OC(C)C)N(Cc1ccccc1)/C(CS)=C(\C#N)C(N)=O.
What is the InChIKey of (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide?
The InChIKey is IYGLYHDWMVYTDZ-WUKNDPDISA-N. The full InChI is InChI=1S/C18H26N3O4PS/c1-13(2)24-26(23,25-14(3)4)21(11-15-8-6-5-7-9-15)17(12-27)16(10-19)18(20)22/h5-9,13-14,27H,11-12H2,1-4H3,(H2,20,22)/b17-16+.
What are the key properties of (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide?
(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide is sourced from PubChem (CID 141174127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).