decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate

C38H59N2O9P — CID 168741384

IUPACdecyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C38H59N2O9P/c1-4-6-8-10-12-14-16-21-29-46-37(41)32(3)48-50(45,49-35-27-25-34(26-28-35)40(43)44)39-36(31-33-23-19-18-20-24-33)38(42)47-30-22-17-15-13-11-9-7-5-2/h18-20,23-28,32,36H,4-17,21-22,29-31H2,1-3H3,(H,39,45)/t32-,36-,50?/m0/s1
InChIKeyQUOKLJKEWWROPL-NXBVHTRZSA-N
MW718.87 g/mol
LogP10.06
Rot. Bonds29

About decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate

decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate (PubChem CID 168741384) has the molecular formula C38H59N2O9P and a molecular weight of 718.87 g/mol. Its IUPAC name is decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namedecyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
PubChem CID168741384
Molecular FormulaC38H59N2O9P
Molecular Weight718.87 g/mol
Exact Mass718.40
IUPAC Namedecyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](C)C(=O)OCCCCCCCCCC
InChIInChI=1S/C38H59N2O9P/c1-4-6-8-10-12-14-16-21-29-46-37(41)32(3)48-50(45,49-35-27-25-34(26-28-35)40(43)44)39-36(31-33-23-19-18-20-24-33)38(42)47-30-22-17-15-13-11-9-7-5-2/h18-20,23-28,32,36H,4-17,21-22,29-31H2,1-3H3,(H,39,45)/t32-,36-,50?/m0/s1
InChIKeyQUOKLJKEWWROPL-NXBVHTRZSA-N
XLogP10.06
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.87
LogP ≤ 510.06
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'}

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Related Compounds

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
octyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 171611732
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
ethyl (2S)-4-[4-[[[(2S)-1-ethoxy-4-[[4-[[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]methylsulfanyl]-1-oxobutan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]oxyphenyl]-3-methyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 147401354
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
3-[4-[(4-nitrophenoxy)-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 166731987

Frequently Asked Questions

What is the IUPAC name of decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate (CID 168741384) is decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate is CCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(Oc1ccc([N+](=O)[O-])cc1)O[C@@H](C)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is QUOKLJKEWWROPL-NXBVHTRZSA-N. The full InChI is InChI=1S/C38H59N2O9P/c1-4-6-8-10-12-14-16-21-29-46-37(41)32(3)48-50(45,49-35-27-25-34(26-28-35)40(43)44)39-36(31-33-23-19-18-20-24-33)38(42)47-30-22-17-15-13-11-9-7-5-2/h18-20,23-28,32,36H,4-17,21-22,29-31H2,1-3H3,(H,39,45)/t32-,36-,50?/m0/s1.
What are the key properties of decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate?
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 718.87 g/mol, XLogP of 10.06, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 168741384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).