methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal

C49H83N3O15P2 — CID 157145079

IUPACmethyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal
SMILESCCC=O.CCCN[C@H](CCCCN(CCP(=O)(OCC)OCC)C(=O)OCc1ccccc1)C(=O)OC.CCOP(=O)(CCN(CCCC[C@@H](C)C(=O)OC)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C24H41N2O7P.C22H36NO7P.C3H6O/c1-5-16-25-22(23(27)30-4)15-11-12-17-26(18-19-34(29,32-6-2)33-7-3)24(28)31-20-21-13-9-8-10-14-21;1-5-29-31(26,30-6-2)17-16-23(15-11-10-12-19(3)21(24)27-4)22(25)28-18-20-13-8-7-9-14-20;1-2-3-4/h8-10,13-14,22,25H,5-7,11-12,15-20H2,1-4H3;7-9,13-14,19H,5-6,10-12,15-18H2,1-4H3;3H,2H2,1H3/t22-;19-;/m11./s1
InChIKeyAKPNIHPMSYMEOG-QOBQULDLSA-N
MW1016.16 g/mol
LogP10.07
Rot. Bonds34

About methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal

methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal (PubChem CID 157145079) has the molecular formula C49H83N3O15P2 and a molecular weight of 1016.16 g/mol. Its IUPAC name is methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal.

Molecular Properties

Compound Namemethyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal
PubChem CID157145079
Molecular FormulaC49H83N3O15P2
Molecular Weight1016.16 g/mol
Exact Mass1015.53
IUPAC Namemethyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal
SMILESCCC=O.CCCN[C@H](CCCCN(CCP(=O)(OCC)OCC)C(=O)OCc1ccccc1)C(=O)OC.CCOP(=O)(CCN(CCCC[C@@H](C)C(=O)OC)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C24H41N2O7P.C22H36NO7P.C3H6O/c1-5-16-25-22(23(27)30-4)15-11-12-17-26(18-19-34(29,32-6-2)33-7-3)24(28)31-20-21-13-9-8-10-14-21;1-5-29-31(26,30-6-2)17-16-23(15-11-10-12-19(3)21(24)27-4)22(25)28-18-20-13-8-7-9-14-20;1-2-3-4/h8-10,13-14,22,25H,5-7,11-12,15-20H2,1-4H3;7-9,13-14,19H,5-6,10-12,15-18H2,1-4H3;3H,2H2,1H3/t22-;19-;/m11./s1
InChIKeyAKPNIHPMSYMEOG-QOBQULDLSA-N
XLogP10.07
TPSA211.84 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.16
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal with MolForge

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Related Compounds

methyl 6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]hexanoate
CID 118520617
methyl 4-hydroxy-2-(propylamino)butanoate;3-phenylpropan-1-ol
CID 174808720
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
4-O-benzyl 1-O-methyl (2R)-2-(2-diethoxyphosphorylethyl)butanedioate
CID 58153516
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
3-(2-diethoxyphosphorylethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156666995
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl (2R)-2-[[(3R)-3-aminobutyl]-phenylmethoxycarbonylamino]propanoate
CID 69154974
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl 7-amino-6-(methylamino)-7-oxo-2-(propylamino)heptanoate
CID 66222372
benzyl N-[3-[[2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propyl]-N-[4-[phenylmethoxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]carbamate
CID 126626918

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal?
The IUPAC name of methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal (CID 157145079) is methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal.
What is the SMILES notation for methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal?
The canonical SMILES for methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal is CCC=O.CCCN[C@H](CCCCN(CCP(=O)(OCC)OCC)C(=O)OCc1ccccc1)C(=O)OC.CCOP(=O)(CCN(CCCC[C@@H](C)C(=O)OC)C(=O)OCc1ccccc1)OCC.
What is the InChIKey of methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal?
The InChIKey is AKPNIHPMSYMEOG-QOBQULDLSA-N. The full InChI is InChI=1S/C24H41N2O7P.C22H36NO7P.C3H6O/c1-5-16-25-22(23(27)30-4)15-11-12-17-26(18-19-34(29,32-6-2)33-7-3)24(28)31-20-21-13-9-8-10-14-21;1-5-29-31(26,30-6-2)17-16-23(15-11-10-12-19(3)21(24)27-4)22(25)28-18-20-13-8-7-9-14-20;1-2-3-4/h8-10,13-14,22,25H,5-7,11-12,15-20H2,1-4H3;7-9,13-14,19H,5-6,10-12,15-18H2,1-4H3;3H,2H2,1H3/t22-;19-;/m11./s1.
What are the key properties of methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal?
methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal has a molecular weight of 1016.16 g/mol, XLogP of 10.07, 34 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-methylhexanoate;methyl (2R)-6-[2-diethoxyphosphorylethyl(phenylmethoxycarbonyl)amino]-2-(propylamino)hexanoate;propanal is sourced from PubChem (CID 157145079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).