propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate

C24H43ClN3O8PS — CID 144853992

IUPACpropan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
SMILESCOC(COP(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)CC(Cl)N(C)/C=C(/C)C(=O)NC=O
InChIInChI=1S/C24H43ClN3O8PS/c1-16(2)36-22(31)18(4)27-37(34-10-11-38-23(32)24(5,6)7)35-14-19(33-9)12-20(25)28(8)13-17(3)21(30)26-15-29/h13,15-16,18-20,27H,10-12,14H2,1-9H3,(H,26,29,30)/b17-13-
InChIKeyHMUOEVZORNWSHS-LGMDPLHJSA-N
MW600.12 g/mol
LogP3.56
Rot. Bonds18

About propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate

propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate (PubChem CID 144853992) has the molecular formula C24H43ClN3O8PS and a molecular weight of 600.12 g/mol. Its IUPAC name is propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
PubChem CID144853992
Molecular FormulaC24H43ClN3O8PS
Molecular Weight600.12 g/mol
Exact Mass599.22
IUPAC Namepropan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate
SMILESCOC(COP(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)CC(Cl)N(C)/C=C(/C)C(=O)NC=O
InChIInChI=1S/C24H43ClN3O8PS/c1-16(2)36-22(31)18(4)27-37(34-10-11-38-23(32)24(5,6)7)35-14-19(33-9)12-20(25)28(8)13-17(3)21(30)26-15-29/h13,15-16,18-20,27H,10-12,14H2,1-9H3,(H,26,29,30)/b17-13-
InChIKeyHMUOEVZORNWSHS-LGMDPLHJSA-N
XLogP3.56
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.12
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate (CID 144853992) is propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate is COC(COP(NC(C)C(=O)OC(C)C)OCCSC(=O)C(C)(C)C)CC(Cl)N(C)/C=C(/C)C(=O)NC=O.
What is the InChIKey of propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?
The InChIKey is HMUOEVZORNWSHS-LGMDPLHJSA-N. The full InChI is InChI=1S/C24H43ClN3O8PS/c1-16(2)36-22(31)18(4)27-37(34-10-11-38-23(32)24(5,6)7)35-14-19(33-9)12-20(25)28(8)13-17(3)21(30)26-15-29/h13,15-16,18-20,27H,10-12,14H2,1-9H3,(H,26,29,30)/b17-13-.
What are the key properties of propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate?
propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate has a molecular weight of 600.12 g/mol, XLogP of 3.56, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[4-chloro-4-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphanyl]amino]propanoate is sourced from PubChem (CID 144853992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).