(2S)-2-amino-5-methylhexanoic acid;hydrate

C7H17NO3 — CID 141394996

IUPAC(2S)-2-amino-5-methylhexanoic acid;hydrate
SMILESCC(C)CC[C@H](N)C(=O)O.O
InChIInChI=1S/C7H15NO2.H2O/c1-5(2)3-4-6(8)7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H2/t6-;/m0./s1
InChIKeyWMYMYUOIBIKWNT-RGMNGODLSA-N
MW163.22 g/mol
LogP0.01
Rot. Bonds4

About (2S)-2-amino-5-methylhexanoic acid;hydrate

(2S)-2-amino-5-methylhexanoic acid;hydrate (PubChem CID 141394996) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S)-2-amino-5-methylhexanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-5-methylhexanoic acid;hydrate
PubChem CID141394996
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name(2S)-2-amino-5-methylhexanoic acid;hydrate
SMILESCC(C)CC[C@H](N)C(=O)O.O
InChIInChI=1S/C7H15NO2.H2O/c1-5(2)3-4-6(8)7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H2/t6-;/m0./s1
InChIKeyWMYMYUOIBIKWNT-RGMNGODLSA-N
XLogP0.01
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(3S)-3-amino-6-methylheptan-2-one
CID 88561356
2-amino-21-methyldocosanoic acid
CID 10926747
(2S)-2-amino-4-(3-methylbutoxy)butanoic acid
CID 106702741
2-amino-4-[methyl(2-methylpropyl)amino]butanoic acid
CID 63028227
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2S)-2-(15N)azanyl-4-methyl(213C)pentanoic acid
CID 71309151
(2R)-2-amino(311C)pentanoic acid
CID 55291456
2-amino-4-(4-methylpentylamino)butanoic acid
CID 115241308
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-methylhexanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-5-methylhexanoic acid;hydrate (CID 141394996) is (2S)-2-amino-5-methylhexanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-5-methylhexanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-5-methylhexanoic acid;hydrate is CC(C)CC[C@H](N)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-5-methylhexanoic acid;hydrate?
The InChIKey is WMYMYUOIBIKWNT-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO2.H2O/c1-5(2)3-4-6(8)7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H2/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-5-methylhexanoic acid;hydrate?
(2S)-2-amino-5-methylhexanoic acid;hydrate has a molecular weight of 163.22 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-methylhexanoic acid;hydrate is sourced from PubChem (CID 141394996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).