(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid

C6H15N2O4PS — CID 102122360

IUPAC(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid
SMILESNCCCC[C@H](NP(O)(O)=S)C(=O)O
InChIInChI=1S/C6H15N2O4PS/c7-4-2-1-3-5(6(9)10)8-13(11,12)14/h5H,1-4,7H2,(H,9,10)(H3,8,11,12,14)/t5-/m0/s1
InChIKeyBMHAGPNSNJGLDB-YFKPBYRVSA-N
MW242.24 g/mol
LogP-0.63
Rot. Bonds7

About (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid

(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid (PubChem CID 102122360) has the molecular formula C6H15N2O4PS and a molecular weight of 242.24 g/mol. Its IUPAC name is (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid
PubChem CID102122360
Molecular FormulaC6H15N2O4PS
Molecular Weight242.24 g/mol
Exact Mass242.05
IUPAC Name(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid
SMILESNCCCC[C@H](NP(O)(O)=S)C(=O)O
InChIInChI=1S/C6H15N2O4PS/c7-4-2-1-3-5(6(9)10)8-13(11,12)14/h5H,1-4,7H2,(H,9,10)(H3,8,11,12,14)/t5-/m0/s1
InChIKeyBMHAGPNSNJGLDB-YFKPBYRVSA-N
XLogP-0.63
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

(2S)-6-amino-2-(diethoxyphosphinothioylamino)hexanoic acid
CID 10637809
(2S)-6-amino-2-(phosphonomethylamino)hexanoic acid
CID 25153976
(2R)-6-amino-2-(hydroxyamino)hexanoic acid
CID 87193141
6-amino-2-(hydroxymethylamino)hexanoic acid
CID 18519143
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
6-amino-2-(carboxymethylamino)hexanoic acid
CID 11680034
(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoic acid
CID 3080576
(2S)-6-amino-2-(deuteriooxyamino)hexanoic acid
CID 141398106
6-amino-2-(2-diazohydrazinyl)hexanoic acid
CID 19973302
(2R)-6-amino-2-methylhexanoic acid
CID 92976969
6-amino-2-(ethylamino)hexanoic acid;dihydrochloride
CID 175594704
(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid (CID 102122360) is (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid is NCCCC[C@H](NP(O)(O)=S)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid?
The InChIKey is BMHAGPNSNJGLDB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H15N2O4PS/c7-4-2-1-3-5(6(9)10)8-13(11,12)14/h5H,1-4,7H2,(H,9,10)(H3,8,11,12,14)/t5-/m0/s1.
What are the key properties of (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid?
(2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid has a molecular weight of 242.24 g/mol, XLogP of -0.63, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(dihydroxyphosphinothioylamino)hexanoic acid is sourced from PubChem (CID 102122360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).