1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid

C9H19N2O4P — CID 146037078

IUPAC1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid
SMILESC=C(NC(=O)[C@@H](N)CC(C)C)P(=O)(O)OC
InChIInChI=1S/C9H19N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6,8H,3,5,10H2,1-2,4H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyIKHSJINCWSUCBW-QMMMGPOBSA-N
MW250.23 g/mol
LogP0.78
Rot. Bonds6

About 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid

1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid (PubChem CID 146037078) has the molecular formula C9H19N2O4P and a molecular weight of 250.23 g/mol. Its IUPAC name is 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid.

Molecular Properties

Compound Name1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid
PubChem CID146037078
Molecular FormulaC9H19N2O4P
Molecular Weight250.23 g/mol
Exact Mass250.11
IUPAC Name1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid
SMILESC=C(NC(=O)[C@@H](N)CC(C)C)P(=O)(O)OC
InChIInChI=1S/C9H19N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6,8H,3,5,10H2,1-2,4H3,(H,11,12)(H,13,14)/t8-/m0/s1
InChIKeyIKHSJINCWSUCBW-QMMMGPOBSA-N
XLogP0.78
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.78
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-amino-4-methylpentanoate;phosphoric acid
CID 175229624
(2R)-2-amino-N-[2-(2-methoxyethoxy)ethyl]-4-methylpentanamide
CID 104903353
(2S)-2-amino-4-methylpentanehydrazide;bromo hypobromite
CID 158164073
(2S)-2-amino-4-methyl-N-(3-methylbutanoyl)pentanamide
CID 18652043
2-amino-N-(3-methoxypropyl)-4-methylpentanamide
CID 22170060
(2R)-2-amino-N-hydroxy-4-methylpentanamide
CID 6951121
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
(2S)-2-amino-N-butanoyl-4-methylpentanamide
CID 150853762
methyl (2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoate
CID 43707626
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
N-[[(2S)-2-amino-4-methylpentanoyl]amino]formamide
CID 170202980
(2R)-2-amino-4-methyl-N-[2-(2-methylpropoxy)ethyl]pentanamide
CID 104904081

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid?
The IUPAC name of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid (CID 146037078) is 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid.
What is the SMILES notation for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid?
The canonical SMILES for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid is C=C(NC(=O)[C@@H](N)CC(C)C)P(=O)(O)OC.
What is the InChIKey of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid?
The InChIKey is IKHSJINCWSUCBW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6,8H,3,5,10H2,1-2,4H3,(H,11,12)(H,13,14)/t8-/m0/s1.
What are the key properties of 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid?
1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid has a molecular weight of 250.23 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-amino-4-methylpentanoyl]amino]ethenyl-methoxyphosphinic acid is sourced from PubChem (CID 146037078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).