(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid

C13H18N2O5S — CID 22838801

IUPAC(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C1=CCC(=S(=O)=O)C=C1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c14-8-2-1-3-11(13(17)18)15-12(16)9-4-6-10(7-5-9)21(19)20/h4-6,11H,1-3,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyBLOVDUHDWOENKG-NSHDSACASA-N
MW314.36 g/mol
LogP-0.38
Rot. Bonds7

About (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid

(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid (PubChem CID 22838801) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid
PubChem CID22838801
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C1=CCC(=S(=O)=O)C=C1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c14-8-2-1-3-11(13(17)18)15-12(16)9-4-6-10(7-5-9)21(19)20/h4-6,11H,1-3,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyBLOVDUHDWOENKG-NSHDSACASA-N
XLogP-0.38
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid (CID 22838801) is (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid is NCCCC[C@H](NC(=O)C1=CCC(=S(=O)=O)C=C1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid?
The InChIKey is BLOVDUHDWOENKG-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-8-2-1-3-11(13(17)18)15-12(16)9-4-6-10(7-5-9)21(19)20/h4-6,11H,1-3,7-8,14H2,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid?
(2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid has a molecular weight of 314.36 g/mol, XLogP of -0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(4-sulfonylcyclohexa-1,5-diene-1-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 22838801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).