(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid

C20H23N5O6S — CID 14814748

IUPAC(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)C(=O)Nc1nc(-c2cc(-c3ccccc3)no2)cs1
InChIInChI=1S/C14H9N3O4S.C6H14N2O2/c18-12(13(19)20)16-14-15-10(7-22-14)11-6-9(17-21-11)8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-7H,(H,19,20)(H,15,16,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyJEBNXWXGLDKVPK-ZSCHJXSPSA-N
MW461.50 g/mol
LogP2.02
Rot. Bonds8

About (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid

(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid (PubChem CID 14814748) has the molecular formula C20H23N5O6S and a molecular weight of 461.50 g/mol. Its IUPAC name is (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid
PubChem CID14814748
Molecular FormulaC20H23N5O6S
Molecular Weight461.50 g/mol
Exact Mass461.14
IUPAC Name(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid
SMILESNCCCC[C@H](N)C(=O)O.O=C(O)C(=O)Nc1nc(-c2cc(-c3ccccc3)no2)cs1
InChIInChI=1S/C14H9N3O4S.C6H14N2O2/c18-12(13(19)20)16-14-15-10(7-22-14)11-6-9(17-21-11)8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-7H,(H,19,20)(H,15,16,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyJEBNXWXGLDKVPK-ZSCHJXSPSA-N
XLogP2.02
TPSA194.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(5-phenyl-1,2-oxazol-3-yl)-1,3-thiazol-2-yl]amino]acetic acid
CID 22839453
[5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamic acid
CID 175099310
2-aminoethanol;2-oxo-2-[[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 13177627
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)-6-(sulfamoylamino)hexanamide
CID 75074322
2-aminoethanol;2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
CID 13177617
(2S)-N-[3-[3-(2-acetamido-1,3-thiazol-4-yl)anilino]-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-oxopropyl]-2,6-diaminohexanamide
CID 86577808
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
2-aminoethanol;2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]acetic acid
CID 3068159
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
2-[[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]acetyl]amino]ethyl benzoate
CID 19630523
(2S)-2-amino-N-(4-phenyl-1,3-thiazol-2-yl)propanamide;hydrochloride
CID 153333164

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid?
The IUPAC name of (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid (CID 14814748) is (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid.
What is the SMILES notation for (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid?
The canonical SMILES for (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid is NCCCC[C@H](N)C(=O)O.O=C(O)C(=O)Nc1nc(-c2cc(-c3ccccc3)no2)cs1.
What is the InChIKey of (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid?
The InChIKey is JEBNXWXGLDKVPK-ZSCHJXSPSA-N. The full InChI is InChI=1S/C14H9N3O4S.C6H14N2O2/c18-12(13(19)20)16-14-15-10(7-22-14)11-6-9(17-21-11)8-4-2-1-3-5-8;7-4-2-1-3-5(8)6(9)10/h1-7H,(H,19,20)(H,15,16,18);5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid?
(2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid has a molecular weight of 461.50 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diaminohexanoic acid;2-oxo-2-[[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]acetic acid is sourced from PubChem (CID 14814748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).