(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid

C11H21N3O3S — CID 54757798

IUPAC(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
SMILESCC(=S)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21N3O3S/c1-7(11(16)17)14-10(15)9(12)5-3-4-6-13-8(2)18/h7,9H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)/t7-,9-/m0/s1
InChIKeyHHAZVZXATUWVEK-CBAPKCEASA-N
MW275.37 g/mol
LogP0.01
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid (PubChem CID 54757798) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
PubChem CID54757798
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid
SMILESCC(=S)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C11H21N3O3S/c1-7(11(16)17)14-10(15)9(12)5-3-4-6-13-8(2)18/h7,9H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)/t7-,9-/m0/s1
InChIKeyHHAZVZXATUWVEK-CBAPKCEASA-N
XLogP0.01
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-6-(ethanethioylamino)hexanoic acid
CID 44572665
(2S)-2-[[(2S)-2-amino-6-(pent-4-ynoylamino)hexanoyl]amino]propanoic acid
CID 178180103
(2S)-2-[[(2S)-2-amino-6-(3-phenylpropanoylamino)hexanoyl]amino]propanoic acid
CID 11233376
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 175703983
[5-amino-6-oxo-6-(propylamino)hexyl]carbamic acid
CID 57250852
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]propanoic acid
CID 11949297
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
2-(2-aminopropanoylamino)propanoic acid;2,6-diaminohexanoic acid
CID 71340750

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid (CID 54757798) is (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid is CC(=S)NCCCC[C@H](N)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
The InChIKey is HHAZVZXATUWVEK-CBAPKCEASA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-7(11(16)17)14-10(15)9(12)5-3-4-6-13-8(2)18/h7,9H,3-6,12H2,1-2H3,(H,13,18)(H,14,15)(H,16,17)/t7-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.01, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-6-(ethanethioylamino)hexanoyl]amino]propanoic acid is sourced from PubChem (CID 54757798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).