(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid

C9H20N2O2S — CID 139673452

IUPAC(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid
SMILESCCCC[C@H](NC[C@@H](N)CS)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-2-3-4-8(9(12)13)11-5-7(10)6-14/h7-8,11,14H,2-6,10H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyBGQOXSVYGYULMG-SFYZADRCSA-N
MW220.34 g/mol
LogP0.48
Rot. Bonds8

About (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid

(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid (PubChem CID 139673452) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid
PubChem CID139673452
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid
SMILESCCCC[C@H](NC[C@@H](N)CS)C(=O)O
InChIInChI=1S/C9H20N2O2S/c1-2-3-4-8(9(12)13)11-5-7(10)6-14/h7-8,11,14H,2-6,10H2,1H3,(H,12,13)/t7-,8+/m1/s1
InChIKeyBGQOXSVYGYULMG-SFYZADRCSA-N
XLogP0.48
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 175703771
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(dodecylamino)hexanoic acid
CID 139637216
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
2-[(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 103231211
2-[[2-(ethylamino)-2-oxoethyl]amino]hexanoic acid
CID 103238421
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
(2S)-6-amino-2-(2-ethylhexylamino)hexanoic acid;propanoic acid
CID 162157339
2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
2-[[(2S)-2-aminoheptanoyl]amino]heptanoic acid
CID 121291203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid (CID 139673452) is (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid is CCCC[C@H](NC[C@@H](N)CS)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid?
The InChIKey is BGQOXSVYGYULMG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-2-3-4-8(9(12)13)11-5-7(10)6-14/h7-8,11,14H,2-6,10H2,1H3,(H,12,13)/t7-,8+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid?
(2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid has a molecular weight of 220.34 g/mol, XLogP of 0.48, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]hexanoic acid is sourced from PubChem (CID 139673452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).