(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid

C12H19N3O3S — CID 107147041

IUPAC(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1csc(CCN)n1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-3-4-8(12(17)18)15-11(16)9-7-19-10(14-9)5-6-13/h7-8H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyAOHCUBWDCQESDY-QMMMGPOBSA-N
MW285.37 g/mol
LogP1.02
Rot. Bonds8

About (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid

(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid (PubChem CID 107147041) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
PubChem CID107147041
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1csc(CCN)n1)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-2-3-4-8(12(17)18)15-11(16)9-7-19-10(14-9)5-6-13/h7-8H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyAOHCUBWDCQESDY-QMMMGPOBSA-N
XLogP1.02
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 66389123
2-(2-aminoethyl)-N-(1-cyclobutylpentyl)-1,3-thiazole-4-carboxamide
CID 120633626
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374744
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 66391042
2-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 82033336
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
CID 107824964
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615972
2-(2-aminoethyl)-N-(2-methylpentan-3-yl)-1,3-thiazole-4-carboxamide
CID 66389532
2-(2-aminoethyl)-N-[5-(diethylamino)pentan-2-yl]-1,3-thiazole-4-carboxamide
CID 66373417
2-(2-aminoethyl)-N-(1-ethylsulfonylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 120633185
2-(2-aminoethyl)-N-methyl-1,3-thiazole-4-carboxamide
CID 66375134
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 66390847

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid (CID 107147041) is (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1csc(CCN)n1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is AOHCUBWDCQESDY-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-3-4-8(12(17)18)15-11(16)9-7-19-10(14-9)5-6-13/h7-8H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid?
(2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 107147041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).