propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

C19H29N2O8PS — CID 156688295

IUPACpropan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H29N2O8PS/c1-13(2)28-17(22)14(3)20-30(26,27-11-12-31-18(23)19(4,5)6)29-16-9-7-15(8-10-16)21(24)25/h7-10,13-14H,11-12H2,1-6H3,(H,20,26)/t14-,30?/m0/s1
InChIKeySIXIHRKKMXHRFN-FHEMDEPNSA-N
MW476.49 g/mol
LogP4.33
Rot. Bonds11

About propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 156688295) has the molecular formula C19H29N2O8PS and a molecular weight of 476.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID156688295
Molecular FormulaC19H29N2O8PS
Molecular Weight476.49 g/mol
Exact Mass476.14
IUPAC Namepropan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H29N2O8PS/c1-13(2)28-17(22)14(3)20-30(26,27-11-12-31-18(23)19(4,5)6)29-16-9-7-15(8-10-16)21(24)25/h7-10,13-14H,11-12H2,1-6H3,(H,20,26)/t14-,30?/m0/s1
InChIKeySIXIHRKKMXHRFN-FHEMDEPNSA-N
XLogP4.33
TPSA134.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
propan-2-yl (2S)-2-[[cyclopropylmethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 163215141
S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
CID 126525314
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
propan-2-yl (2S)-2-[[(4-bromophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688293
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 156688295) is propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCCSC(=O)C(C)(C)C)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is SIXIHRKKMXHRFN-FHEMDEPNSA-N. The full InChI is InChI=1S/C19H29N2O8PS/c1-13(2)28-17(22)14(3)20-30(26,27-11-12-31-18(23)19(4,5)6)29-16-9-7-15(8-10-16)21(24)25/h7-10,13-14H,11-12H2,1-6H3,(H,20,26)/t14-,30?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 476.49 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 156688295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).