(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium

C9H20NO3S+ — CID 143133293

IUPAC(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium
SMILESCCCC(CCO)[SH+]CC(N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/p+1
InChIKeyGTJBXOQYHBJVCS-UHFFFAOYSA-O
MW222.33 g/mol
LogP-0.24
Rot. Bonds8

About (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium

(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium (PubChem CID 143133293) has the molecular formula C9H20NO3S+ and a molecular weight of 222.33 g/mol. Its IUPAC name is (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium.

Molecular Properties

Compound Name(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium
PubChem CID143133293
Molecular FormulaC9H20NO3S+
Molecular Weight222.33 g/mol
Exact Mass222.12
IUPAC Name(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium
SMILESCCCC(CCO)[SH+]CC(N)C(=O)O
InChIInChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/p+1
InChIKeyGTJBXOQYHBJVCS-UHFFFAOYSA-O
XLogP-0.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(3R)-1-hydroxyhexan-3-yl]sulfanylpropanoic acid
CID 91359681
(2R)-2-(15N)azanyl(313C)pentanoic acid
CID 157463358
(2R)-2-amino(311C)pentanoic acid
CID 55291456
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
ethyl 3,5-dihydroxy-2-propylpentanoate
CID 89428861
(2R)-2-amino-3-(4-hydroxybutan-2-ylsulfanyl)propanoic acid
CID 165347808
(2S)-2-amino-3-(2-propylpentanoyloxy)propanoic acid
CID 58732233
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium?
The IUPAC name of (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium (CID 143133293) is (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium.
What is the SMILES notation for (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium?
The canonical SMILES for (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium is CCCC(CCO)[SH+]CC(N)C(=O)O.
What is the InChIKey of (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium?
The InChIKey is GTJBXOQYHBJVCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/p+1.
What are the key properties of (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium?
(2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium has a molecular weight of 222.33 g/mol, XLogP of -0.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-carboxyethyl)-(1-hydroxyhexan-3-yl)sulfanium is sourced from PubChem (CID 143133293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).