propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate

C19H39N2O5P — CID 175350570

IUPACpropan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate
SMILESCCCCCCOC(=O)C(C)(C)P(N)(=O)NC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H39N2O5P/c1-8-9-10-11-12-25-18(23)19(6,7)27(20,24)21-16(13-14(2)3)17(22)26-15(4)5/h14-16H,8-13H2,1-7H3,(H3,20,21,24)
InChIKeyJIQFCZXUFJHTMP-UHFFFAOYSA-N
MW406.50 g/mol
LogP4.00
Rot. Bonds13

About propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate

propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate (PubChem CID 175350570) has the molecular formula C19H39N2O5P and a molecular weight of 406.50 g/mol. Its IUPAC name is propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate
PubChem CID175350570
Molecular FormulaC19H39N2O5P
Molecular Weight406.50 g/mol
Exact Mass406.26
IUPAC Namepropan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate
SMILESCCCCCCOC(=O)C(C)(C)P(N)(=O)NC(CC(C)C)C(=O)OC(C)C
InChIInChI=1S/C19H39N2O5P/c1-8-9-10-11-12-25-18(23)19(6,7)27(20,24)21-16(13-14(2)3)17(22)26-15(4)5/h14-16H,8-13H2,1-7H3,(H3,20,21,24)
InChIKeyJIQFCZXUFJHTMP-UHFFFAOYSA-N
XLogP4.00
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
heptyl 2-butyl-2-methyloctanoate
CID 138503683
1-O-(2-methylpropyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91714570
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate?
The IUPAC name of propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate (CID 175350570) is propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate?
The canonical SMILES for propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate is CCCCCCOC(=O)C(C)(C)P(N)(=O)NC(CC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate?
The InChIKey is JIQFCZXUFJHTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N2O5P/c1-8-9-10-11-12-25-18(23)19(6,7)27(20,24)21-16(13-14(2)3)17(22)26-15(4)5/h14-16H,8-13H2,1-7H3,(H3,20,21,24).
What are the key properties of propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate?
propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate has a molecular weight of 406.50 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[amino-(1-hexoxy-2-methyl-1-oxopropan-2-yl)phosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 175350570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).