[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid

C17H26NO6P — CID 154702034

IUPAC[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid
SMILESCCC(C)C(NC(=O)OC)P(=O)(O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H26NO6P/c1-4-13(2)16(18-17(20)23-3)25(21,22)11-10-15(19)24-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyDVBJHSWSOGAEOR-UHFFFAOYSA-N
MW371.37 g/mol
LogP3.12
Rot. Bonds9

About [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid

[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid (PubChem CID 154702034) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid.

Molecular Properties

Compound Name[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid
PubChem CID154702034
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Name[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid
SMILESCCC(C)C(NC(=O)OC)P(=O)(O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H26NO6P/c1-4-13(2)16(18-17(20)23-3)25(21,22)11-10-15(19)24-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyDVBJHSWSOGAEOR-UHFFFAOYSA-N
XLogP3.12
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,4-dimethylhexanoate
CID 123356915
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
benzyl (3S,4S)-3-hydroxy-4-methylhexanoate
CID 125473269
ethyl 3-[benzhydryloxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]propanoate
CID 11060960
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
CID 67784782
benzyl N-[(1S)-1-dimethoxyphosphorylpropyl]carbamate
CID 101044856
benzyl (4S)-5-amino-4-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-5-oxopentanoate
CID 7215195
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl 4-amino-3-methylpentanoate
CID 174893438
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259

Frequently Asked Questions

What is the IUPAC name of [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid?
The IUPAC name of [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid (CID 154702034) is [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid.
What is the SMILES notation for [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid?
The canonical SMILES for [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid is CCC(C)C(NC(=O)OC)P(=O)(O)CCC(=O)OCc1ccccc1.
What is the InChIKey of [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid?
The InChIKey is DVBJHSWSOGAEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO6P/c1-4-13(2)16(18-17(20)23-3)25(21,22)11-10-15(19)24-12-14-8-6-5-7-9-14/h5-9,13,16H,4,10-12H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid?
[1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid has a molecular weight of 371.37 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxycarbonylamino)-2-methylbutyl]-(3-oxo-3-phenylmethoxypropyl)phosphinic acid is sourced from PubChem (CID 154702034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).