(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid

C10H16N2O4S — CID 102491660

IUPAC(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid
SMILESN[C@@H](CCCC(=O)N[C@H]1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c11-6(9(14)15)2-1-3-8(13)12-7-4-5-17-10(7)16/h6-7H,1-5,11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyIHHMMTQUEJDKSJ-BQBZGAKWSA-N
MW260.31 g/mol
LogP-0.28
Rot. Bonds6

About (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid

(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid (PubChem CID 102491660) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid
PubChem CID102491660
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid
SMILESN[C@@H](CCCC(=O)N[C@H]1CCSC1=O)C(=O)O
InChIInChI=1S/C10H16N2O4S/c11-6(9(14)15)2-1-3-8(13)12-7-4-5-17-10(7)16/h6-7H,1-5,11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1
InChIKeyIHHMMTQUEJDKSJ-BQBZGAKWSA-N
XLogP-0.28
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid with MolForge

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Related Compounds

3-methyl-N-(2-oxothiolan-3-yl)but-3-enamide
CID 144639488
5-[[amino(dimethylamino)methylidene]amino]-2-[[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]amino]pentanoic acid
CID 11631841
(2R)-2-amino-6-[[1-(2-hydroxyprop-2-enyl)piperidin-4-yl]amino]-6-oxohexanoic acid
CID 170110432
2-(4-fluorophenyl)-N-[(3R)-2-oxothiolan-3-yl]acetamide
CID 798537
propan-2-yl 2-[2-oxo-2-[(2-oxothiolan-3-yl)amino]ethyl]sulfanylacetate
CID 129318624
1-(dimethylamino)-3-(2-oxothiolan-3-yl)urea
CID 130010775
(6R)-7-[(5-amino-5-carboxypentanoyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67859820
(6R,7R)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 154723746
(2S,5R,6R)-6-[(5-amino-5-carboxypentanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10044005
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
5-amino-N-cyclopropylhexanamide
CID 82848782
2,6-diaminoheptanedioic acid
CID 865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid (CID 102491660) is (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid is N[C@@H](CCCC(=O)N[C@H]1CCSC1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid?
The InChIKey is IHHMMTQUEJDKSJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16N2O4S/c11-6(9(14)15)2-1-3-8(13)12-7-4-5-17-10(7)16/h6-7H,1-5,11H2,(H,12,13)(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid?
(2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid has a molecular weight of 260.31 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-oxo-6-[[(3S)-2-oxothiolan-3-yl]amino]hexanoic acid is sourced from PubChem (CID 102491660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).