(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid

C11H23N3O3S — CID 7016114

IUPAC(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyXBZOQGHZGQLEQO-IUCAKERBSA-N
MW277.39 g/mol
LogP-0.23
Rot. Bonds10

About (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 7016114) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID7016114
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyXBZOQGHZGQLEQO-IUCAKERBSA-N
XLogP-0.23
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid (CID 7016114) is (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XBZOQGHZGQLEQO-IUCAKERBSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 277.39 g/mol, XLogP of -0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 7016114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).