(2S,3R)-2-amino-3-methylpentanoic acid;hydrate

C6H15NO3 — CID 162355380

IUPAC(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
SMILESCC[C@@H](C)[C@H](N)C(=O)O.O
InChIInChI=1S/C6H13NO2.H2O/c1-3-4(2)5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H2/t4-,5+;/m1./s1
InChIKeyFEXHPIUEMILHIX-JBUOLDKXSA-N
MW149.19 g/mol
LogP-0.38
Rot. Bonds3

About (2S,3R)-2-amino-3-methylpentanoic acid;hydrate

(2S,3R)-2-amino-3-methylpentanoic acid;hydrate (PubChem CID 162355380) has the molecular formula C6H15NO3 and a molecular weight of 149.19 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-methylpentanoic acid;hydrate.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
PubChem CID162355380
Molecular FormulaC6H15NO3
Molecular Weight149.19 g/mol
Exact Mass149.11
IUPAC Name(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
SMILESCC[C@@H](C)[C@H](N)C(=O)O.O
InChIInChI=1S/C6H13NO2.H2O/c1-3-4(2)5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H2/t4-,5+;/m1./s1
InChIKeyFEXHPIUEMILHIX-JBUOLDKXSA-N
XLogP-0.38
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542
bis((2S,3S)-2-amino-3-methylpentanoic acid);formaldehyde
CID 174851375
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473
2-aminoacetic acid;(2R)-2-amino-3-methylpentanoic acid
CID 87257190
2-aminoacetic acid;2-amino-3-methylpentanoic acid;2-aminopropanoic acid
CID 18783681

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-methylpentanoic acid;hydrate?
The IUPAC name of (2S,3R)-2-amino-3-methylpentanoic acid;hydrate (CID 162355380) is (2S,3R)-2-amino-3-methylpentanoic acid;hydrate.
What is the SMILES notation for (2S,3R)-2-amino-3-methylpentanoic acid;hydrate?
The canonical SMILES for (2S,3R)-2-amino-3-methylpentanoic acid;hydrate is CC[C@@H](C)[C@H](N)C(=O)O.O.
What is the InChIKey of (2S,3R)-2-amino-3-methylpentanoic acid;hydrate?
The InChIKey is FEXHPIUEMILHIX-JBUOLDKXSA-N. The full InChI is InChI=1S/C6H13NO2.H2O/c1-3-4(2)5(7)6(8)9;/h4-5H,3,7H2,1-2H3,(H,8,9);1H2/t4-,5+;/m1./s1.
What are the key properties of (2S,3R)-2-amino-3-methylpentanoic acid;hydrate?
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate has a molecular weight of 149.19 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-methylpentanoic acid;hydrate is sourced from PubChem (CID 162355380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).