3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C26H40N3O9P — CID 169242670

IUPAC3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESC=CC(=O)NC(=O)N(C)[C@@H]1O[C@H](COP(N[C@@H](C)C(=O)OC(C)C(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40N3O9P/c1-7-18(8-2)17(5)36-25(33)16(4)28-39(38-19-13-11-10-12-14-19)35-15-20-22(31)23(32)24(37-20)29(6)26(34)27-21(30)9-3/h9-14,16-18,20,22-24,28,31-32H,3,7-8,15H2,1-2,4-6H3,(H,27,30,34)/t16-,17?,20+,22+,23+,24+,39?/m0/s1
InChIKeySPRMZCIPOPMONK-NKHWMCLWSA-N
MW569.59 g/mol
LogP2.46
Rot. Bonds14

About 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 169242670) has the molecular formula C26H40N3O9P and a molecular weight of 569.59 g/mol. Its IUPAC name is 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Name3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID169242670
Molecular FormulaC26H40N3O9P
Molecular Weight569.59 g/mol
Exact Mass569.25
IUPAC Name3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESC=CC(=O)NC(=O)N(C)[C@@H]1O[C@H](COP(N[C@@H](C)C(=O)OC(C)C(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H40N3O9P/c1-7-18(8-2)17(5)36-25(33)16(4)28-39(38-19-13-11-10-12-14-19)35-15-20-22(31)23(32)24(37-20)29(6)26(34)27-21(30)9-3/h9-14,16-18,20,22-24,28,31-32H,3,7-8,15H2,1-2,4-6H3,(H,27,30,34)/t16-,17?,20+,22+,23+,24+,39?/m0/s1
InChIKeySPRMZCIPOPMONK-NKHWMCLWSA-N
XLogP2.46
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexylethyl (2S)-2-[[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242668
methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 145307280
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144592417
1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
CID 130280986
propan-2-yl 2-[[[5-[2,4-bis(sulfanylidene)pyrimidin-1-yl]-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 144807321
propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 177345570
ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450
propan-2-yl 2-[[[(E)-[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]oxolan-2-ylidene]methoxy]-phenoxyphosphanyl]amino]propanoate
CID 144948883
ethane;fluoromethane;hexane-3,3-diol;propan-2-yl (2S)-2-[[[4-(aminomethyl)phenoxy]-[[5-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-4-methyloxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 144985268
propan-2-yl (2S)-2-[[[4-(4-methoxyphenyl)phenoxy]-[[4-methyl-5-[methylcarbamoyl-[(Z)-3-oxoprop-1-enyl]amino]oxolan-2-yl]methoxy]phosphanyl]amino]propanoate
CID 130462097
ethyl 2-[[[5-(4-aminothieno[3,4-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 90873996

Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 169242670) is 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is C=CC(=O)NC(=O)N(C)[C@@H]1O[C@H](COP(N[C@@H](C)C(=O)OC(C)C(CC)CC)Oc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is SPRMZCIPOPMONK-NKHWMCLWSA-N. The full InChI is InChI=1S/C26H40N3O9P/c1-7-18(8-2)17(5)36-25(33)16(4)28-39(38-19-13-11-10-12-14-19)35-15-20-22(31)23(32)24(37-20)29(6)26(34)27-21(30)9-3/h9-14,16-18,20,22-24,28,31-32H,3,7-8,15H2,1-2,4-6H3,(H,27,30,34)/t16-,17?,20+,22+,23+,24+,39?/m0/s1.
What are the key properties of 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 569.59 g/mol, XLogP of 2.46, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[methyl(prop-2-enoylcarbamoyl)amino]oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 169242670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).