(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride

C11H22ClNO2 — CID 173220957

IUPAC(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
SMILESCCCCC(=C[C@@H](N)C(C)C)C(=O)O.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-4-5-6-9(11(13)14)7-10(12)8(2)3;/h7-8,10H,4-6,12H2,1-3H3,(H,13,14);1H/t10-;/m1./s1
InChIKeyMTRXQAAMXGMSEK-HNCPQSOCSA-N
MW235.75 g/mol
LogP2.59
Rot. Bonds6

About (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride

(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride (PubChem CID 173220957) has the molecular formula C11H22ClNO2 and a molecular weight of 235.75 g/mol. Its IUPAC name is (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
PubChem CID173220957
Molecular FormulaC11H22ClNO2
Molecular Weight235.75 g/mol
Exact Mass235.13
IUPAC Name(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride
SMILESCCCCC(=C[C@@H](N)C(C)C)C(=O)O.Cl
InChIInChI=1S/C11H21NO2.ClH/c1-4-5-6-9(11(13)14)7-10(12)8(2)3;/h7-8,10H,4-6,12H2,1-3H3,(H,13,14);1H/t10-;/m1./s1
InChIKeyMTRXQAAMXGMSEK-HNCPQSOCSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.75
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-butyl-4-methyl-5-methylidenehex-2-enedioic acid
CID 87072753
2-(hydroxymethylidene)hexanoic acid
CID 87593168
(E)-4-amino-2,5-dimethylhex-2-enoic acid
CID 22922617
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(2R)-2-amino-3-methyl-N'-pentanoylbutanehydrazide
CID 91097434
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
(5S)-2-butyl-5-methyl-7-oxohept-2-enoic acid
CID 90700228
bis(hexan-2-amine);oxalic acid
CID 175216358
(2Z)-2-ethylideneicosanoic acid
CID 130276561
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
(2S)-2-amino-3-methylbutanoic acid;butanoic acid;pentanoic acid
CID 88670976
6-hydroxy-2-(2-methylpropylidene)hexanoic acid
CID 54328583

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride?
The IUPAC name of (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride (CID 173220957) is (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride.
What is the SMILES notation for (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride?
The canonical SMILES for (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride is CCCCC(=C[C@@H](N)C(C)C)C(=O)O.Cl.
What is the InChIKey of (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride?
The InChIKey is MTRXQAAMXGMSEK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H21NO2.ClH/c1-4-5-6-9(11(13)14)7-10(12)8(2)3;/h7-8,10H,4-6,12H2,1-3H3,(H,13,14);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride?
(4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride has a molecular weight of 235.75 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-butyl-5-methylhex-2-enoic acid;hydrochloride is sourced from PubChem (CID 173220957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).