(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol

C11H25NO3 — CID 90040731

IUPAC(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
SMILESCCC(C)CO.CC[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C5H12O/c1-3-4(2)5(7)6(8)9;1-3-5(2)4-6/h4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3/t4-,5-;/m0./s1
InChIKeyUJICQIXHISXKBA-FHAQVOQBSA-N
MW219.32 g/mol
LogP1.47
Rot. Bonds5

About (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol

(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol (PubChem CID 90040731) has the molecular formula C11H25NO3 and a molecular weight of 219.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
PubChem CID90040731
Molecular FormulaC11H25NO3
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
SMILESCCC(C)CO.CC[C@H](C)[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2.C5H12O/c1-3-4(2)5(7)6(8)9;1-3-5(2)4-6/h4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3/t4-,5-;/m0./s1
InChIKeyUJICQIXHISXKBA-FHAQVOQBSA-N
XLogP1.47
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
2-amino-3-methylpentanoic acid;azane
CID 87185080
2-amino-3-methylpentanoic acid;manganese
CID 175109832
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
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
2-amino-3-methylpentanoic acid;sulfuric acid
CID 87083473

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol (CID 90040731) is (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol is CCC(C)CO.CC[C@H](C)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol?
The InChIKey is UJICQIXHISXKBA-FHAQVOQBSA-N. The full InChI is InChI=1S/C6H13NO2.C5H12O/c1-3-4(2)5(7)6(8)9;1-3-5(2)4-6/h4-5H,3,7H2,1-2H3,(H,8,9);5-6H,3-4H2,1-2H3/t4-,5-;/m0./s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol?
(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol has a molecular weight of 219.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol is sourced from PubChem (CID 90040731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).