ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate

C18H36NO5PS — CID 134571222

IUPACethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NP(=O)(OCCSC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C18H36NO5PS/c1-9-23-16(20)15(12-13(2)3)19-25(22,14(4)5)24-10-11-26-17(21)18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,22)/t15-,25?/m0/s1
InChIKeyMSWVAAGZYUCPHA-JMTKMGNOSA-N
MW409.53 g/mol
LogP4.48
Rot. Bonds11

About ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate

ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate (PubChem CID 134571222) has the molecular formula C18H36NO5PS and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate
PubChem CID134571222
Molecular FormulaC18H36NO5PS
Molecular Weight409.53 g/mol
Exact Mass409.21
IUPAC Nameethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NP(=O)(OCCSC(=O)C(C)(C)C)C(C)C
InChIInChI=1S/C18H36NO5PS/c1-9-23-16(20)15(12-13(2)3)19-25(22,14(4)5)24-10-11-26-17(21)18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,22)/t15-,25?/m0/s1
InChIKeyMSWVAAGZYUCPHA-JMTKMGNOSA-N
XLogP4.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-formamido-4-methylpentanoate
CID 54441995
ethyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 89138775
ethyl 3-(2,2-dimethylpropanoylsulfanyl)-2-methyl-3-oxopropanoate
CID 162497415
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
S-(2-phosphonooxyethyl) 3-hydroxy-2,2-dimethylpropanethioate
CID 174830143
(E)-but-2-enedioic acid;ethyl (2S)-2-[[2-aminoethylsulfanyl(ethoxy)phosphoryl]amino]propanoate
CID 175908952
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate
CID 175350570
ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate (CID 134571222) is ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NP(=O)(OCCSC(=O)C(C)(C)C)C(C)C.
What is the InChIKey of ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate?
The InChIKey is MSWVAAGZYUCPHA-JMTKMGNOSA-N. The full InChI is InChI=1S/C18H36NO5PS/c1-9-23-16(20)15(12-13(2)3)19-25(22,14(4)5)24-10-11-26-17(21)18(6,7)8/h13-15H,9-12H2,1-8H3,(H,19,22)/t15-,25?/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate?
ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate has a molecular weight of 409.53 g/mol, XLogP of 4.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-propan-2-ylphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 134571222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).