methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate

C22H36NO6P — CID 19878106

IUPACmethyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate
SMILESCCCCP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C(=O)OC)C(C)CCC
InChIInChI=1S/C22H36NO6P/c1-6-8-15-30(26,28-5)20(19(21(24)27-4)17(3)12-7-2)23-22(25)29-16-18-13-10-9-11-14-18/h9-11,13-14,17,19-20H,6-8,12,15-16H2,1-5H3,(H,23,25)
InChIKeyVPCJRSPXMGYULS-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.19
Rot. Bonds13

About methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate

methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate (PubChem CID 19878106) has the molecular formula C22H36NO6P and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate
PubChem CID19878106
Molecular FormulaC22H36NO6P
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Namemethyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate
SMILESCCCCP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C(=O)OC)C(C)CCC
InChIInChI=1S/C22H36NO6P/c1-6-8-15-30(26,28-5)20(19(21(24)27-4)17(3)12-7-2)23-22(25)29-16-18-13-10-9-11-14-18/h9-11,13-14,17,19-20H,6-8,12,15-16H2,1-5H3,(H,23,25)
InChIKeyVPCJRSPXMGYULS-UHFFFAOYSA-N
XLogP5.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methylheptan-2-yl)carbamate
CID 123859243
methyl 2-[[methoxy-[1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]methyl]-5-phenylpentanoate
CID 154261371
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (3S)-2-nitroso-3-(phenylmethoxycarbonylamino)hexanoate
CID 88906290
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate?
The IUPAC name of methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate (CID 19878106) is methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate.
What is the SMILES notation for methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate?
The canonical SMILES for methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate is CCCCP(=O)(OC)C(NC(=O)OCc1ccccc1)C(C(=O)OC)C(C)CCC.
What is the InChIKey of methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate?
The InChIKey is VPCJRSPXMGYULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO6P/c1-6-8-15-30(26,28-5)20(19(21(24)27-4)17(3)12-7-2)23-22(25)29-16-18-13-10-9-11-14-18/h9-11,13-14,17,19-20H,6-8,12,15-16H2,1-5H3,(H,23,25).
What are the key properties of methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate?
methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate has a molecular weight of 441.51 g/mol, XLogP of 5.19, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[butyl(methoxy)phosphoryl]-(phenylmethoxycarbonylamino)methyl]-3-methylhexanoate is sourced from PubChem (CID 19878106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).