(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid

C8H20NO6P — CID 87556068

IUPAC(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
SMILESCC(C)C[C@H](CN)CC(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H17NO2.H3O4P/c1-6(2)3-7(5-9)4-8(10)11;1-5(2,3)4/h6-7H,3-5,9H2,1-2H3,(H,10,11);(H3,1,2,3,4)/t7-;/m0./s1
InChIKeyPDOULPOLPRRIGX-FJXQXJEOSA-N
MW257.22 g/mol
LogP0.15
Rot. Bonds5

About (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid

(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid (PubChem CID 87556068) has the molecular formula C8H20NO6P and a molecular weight of 257.22 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
PubChem CID87556068
Molecular FormulaC8H20NO6P
Molecular Weight257.22 g/mol
Exact Mass257.10
IUPAC Name(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid
SMILESCC(C)C[C@H](CN)CC(=O)O.O=P(O)(O)O
InChIInChI=1S/C8H17NO2.H3O4P/c1-6(2)3-7(5-9)4-8(10)11;1-5(2,3)4/h6-7H,3-5,9H2,1-2H3,(H,10,11);(H3,1,2,3,4)/t7-;/m0./s1
InChIKeyPDOULPOLPRRIGX-FJXQXJEOSA-N
XLogP0.15
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
sodium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 173084628
potassium;(3S)-3-(aminomethyl)-5-methylhexanoic acid;hydride
CID 172995124
(3S,5R)-3-(aminomethyl)-5,9-dimethyldecanoic acid
CID 53241384
(3S,5S)-3-(aminomethyl)-5-methyloctanoic acid
CID 57024808
(3S)-3-(2-methylpropyl)-5-oxohexanoic acid;(3R)-3-(2-methylpropyl)-5-oxohexanoic acid;3-(2-methylpropyl)pentanedioic acid
CID 161158229
(3S)-3-(aminomethyl)-5-cyclopropylhexanoic acid
CID 57287569
(Z)-3-(aminomethyl)-5-methyloct-6-enoic acid
CID 87482642
3-(2-methylpropyl)hexanedioic acid
CID 141433845
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
ethane;methyl 3-(aminomethyl)-5-methylhexanoate
CID 168947065
(3S,5S)-3-(aminomethyl)-5-methylnonanoic acid
CID 57044526

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid?
The IUPAC name of (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid (CID 87556068) is (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid is CC(C)C[C@H](CN)CC(=O)O.O=P(O)(O)O.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid?
The InChIKey is PDOULPOLPRRIGX-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H17NO2.H3O4P/c1-6(2)3-7(5-9)4-8(10)11;1-5(2,3)4/h6-7H,3-5,9H2,1-2H3,(H,10,11);(H3,1,2,3,4)/t7-;/m0./s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid?
(3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid has a molecular weight of 257.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methylhexanoic acid;phosphoric acid is sourced from PubChem (CID 87556068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).