[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid

C12H18NO4P — CID 21325852

IUPAC[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(O)O
InChIInChI=1S/C12H18NO4P/c1-9(2)11(18(15)16)13-12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11,15-16H,8H2,1-2H3,(H,13,14)
InChIKeyRICPZDSKTHVEQL-UHFFFAOYSA-N
MW271.25 g/mol
LogP2.19
Rot. Bonds5

About [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid

[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid (PubChem CID 21325852) has the molecular formula C12H18NO4P and a molecular weight of 271.25 g/mol. Its IUPAC name is [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid.

Molecular Properties

Compound Name[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
PubChem CID21325852
Molecular FormulaC12H18NO4P
Molecular Weight271.25 g/mol
Exact Mass271.10
IUPAC Name[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(O)O
InChIInChI=1S/C12H18NO4P/c1-9(2)11(18(15)16)13-12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11,15-16H,8H2,1-2H3,(H,13,14)
InChIKeyRICPZDSKTHVEQL-UHFFFAOYSA-N
XLogP2.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.25
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[methyl-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphanyl]oxypropanoate
CID 57311493
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid?
The IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid (CID 21325852) is [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid.
What is the SMILES notation for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid?
The canonical SMILES for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid is CC(C)C(NC(=O)OCc1ccccc1)P(O)O.
What is the InChIKey of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid?
The InChIKey is RICPZDSKTHVEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO4P/c1-9(2)11(18(15)16)13-12(14)17-8-10-6-4-3-5-7-10/h3-7,9,11,15-16H,8H2,1-2H3,(H,13,14).
What are the key properties of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid?
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid has a molecular weight of 271.25 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid is sourced from PubChem (CID 21325852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).