[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride

C14H29ClN2O4 — CID 171379586

IUPAC[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride
SMILESCC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H](O)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C14H28N2O4.ClH/c1-14(2,3)13(20)15-11(12(18)19)10(17)8-7-9-16(4,5)6;/h10-11,17H,7-9H2,1-6H3,(H-,15,18,19,20);1H/t10-,11-;/m0./s1
InChIKeyCLMMVQPIOQDTGD-ACMTZBLWSA-N
MW324.85 g/mol
LogP-2.55
Rot. Bonds7

About [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride

[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride (PubChem CID 171379586) has the molecular formula C14H29ClN2O4 and a molecular weight of 324.85 g/mol. Its IUPAC name is [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride
PubChem CID171379586
Molecular FormulaC14H29ClN2O4
Molecular Weight324.85 g/mol
Exact Mass324.18
IUPAC Name[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride
SMILESCC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H](O)CCC[N+](C)(C)C.[Cl-]
InChIInChI=1S/C14H28N2O4.ClH/c1-14(2,3)13(20)15-11(12(18)19)10(17)8-7-9-16(4,5)6;/h10-11,17H,7-9H2,1-6H3,(H-,15,18,19,20);1H/t10-,11-;/m0./s1
InChIKeyCLMMVQPIOQDTGD-ACMTZBLWSA-N
XLogP-2.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 5-2.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
[(4R,5S)-4,5-dihydroxyhexyl]-trimethylazanium iodide
CID 11055790
(2S)-6-amino-2-(butanoylamino)-3-hydroxyhexanoic acid
CID 174901416
[4-(1-carboxyethylamino)-4-oxobutyl]-trimethylazanium
CID 102170838
(2S,3R)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-hydroxybutanoic acid
CID 104964489
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 104964818
(2S,3R)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-hydroxybutanoic acid
CID 104965263
bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21321647
[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731672
2-[(2-amino-2-methylbutanoyl)amino]-3-hydroxybutanoic acid
CID 79805776

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride?
The IUPAC name of [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride (CID 171379586) is [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride.
What is the SMILES notation for [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride?
The canonical SMILES for [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride is CC(C)(C)C(=O)N[C@H](C(=O)O)[C@@H](O)CCC[N+](C)(C)C.[Cl-].
What is the InChIKey of [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride?
The InChIKey is CLMMVQPIOQDTGD-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H28N2O4.ClH/c1-14(2,3)13(20)15-11(12(18)19)10(17)8-7-9-16(4,5)6;/h10-11,17H,7-9H2,1-6H3,(H-,15,18,19,20);1H/t10-,11-;/m0./s1.
What are the key properties of [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride?
[(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride has a molecular weight of 324.85 g/mol, XLogP of -2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-carboxy-5-(2,2-dimethylpropanoylamino)-4-hydroxypentyl]-trimethylazanium chloride is sourced from PubChem (CID 171379586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).