(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'}

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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).