2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid

C7H16NO4P — CID 3325223

IUPAC2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
SMILESCC(C)CC(N)P(=O)(O)CC(=O)O
InChIInChI=1S/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQLKPCHBADCFRHB-UHFFFAOYSA-N
MW209.18 g/mol
LogP0.67
Rot. Bonds5

About 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid

2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid (PubChem CID 3325223) has the molecular formula C7H16NO4P and a molecular weight of 209.18 g/mol. Its IUPAC name is 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid.

Molecular Properties

Compound Name2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
PubChem CID3325223
Molecular FormulaC7H16NO4P
Molecular Weight209.18 g/mol
Exact Mass209.08
IUPAC Name2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid
SMILESCC(C)CC(N)P(=O)(O)CC(=O)O
InChIInChI=1S/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyQLKPCHBADCFRHB-UHFFFAOYSA-N
XLogP0.67
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-3-methylbutyl)-(hydroxymethyl)phosphinic acid
CID 130019208
[(1R)-1-amino-3-methylbutyl]-(2-methylperoxy-2-oxoethyl)phosphinic acid
CID 89334086
2-[[(1-amino-3-methylbutyl)-hydroxyphosphoryl]methyl]-4-methylpentanoic acid
CID 11087139
1-diethoxyphosphoryl-3-methylbutan-1-amine;oxalic acid
CID 12635018
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
CID 87556068
(2S,3R)-2-amino-5-methyl-3-(phosphonomethyl)hexanoic acid
CID 139090263
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
methyl 2-amino-4-methylpentanoate;phosphoric acid
CID 175229624
4-amino-4-[hydroxy(5-methylhexyl)phosphoryl]butanoic acid
CID 151942933
(2R)-2-[[[(1R)-1-aminoethyl]-hydroxyphosphoryl]amino]-4-methylpentanoic acid
CID 57391510
(2S)-2-amino-4-methylpentanoic acid;2-hydroxyacetic acid
CID 160585227
(2S)-2-amino-4-methylpentanoic acid;propanoic acid
CID 158078275

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid?
The IUPAC name of 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid (CID 3325223) is 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid.
What is the SMILES notation for 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid?
The canonical SMILES for 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid is CC(C)CC(N)P(=O)(O)CC(=O)O.
What is the InChIKey of 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid?
The InChIKey is QLKPCHBADCFRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO4P/c1-5(2)3-6(8)13(11,12)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid?
2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid has a molecular weight of 209.18 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methylbutyl)-hydroxyphosphoryl]acetic acid is sourced from PubChem (CID 3325223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).