(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid

C12H17N5O2S — CID 68810850

IUPAC(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C12H17N5O2S/c13-1-2-15-11(12(18)19)3-9-5-17(7-16-9)6-10-4-14-8-20-10/h4-5,7-8,11,15H,1-3,6,13H2,(H,18,19)/t11-/m0/s1
InChIKeyNPKZUKQZSWBBHG-NSHDSACASA-N
MW295.37 g/mol
LogP-0.07
Rot. Bonds8

About (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid

(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (PubChem CID 68810850) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
PubChem CID68810850
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
SMILESNCCN[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O
InChIInChI=1S/C12H17N5O2S/c13-1-2-15-11(12(18)19)3-9-5-17(7-16-9)6-10-4-14-8-20-10/h4-5,7-8,11,15H,1-3,6,13H2,(H,18,19)/t11-/m0/s1
InChIKeyNPKZUKQZSWBBHG-NSHDSACASA-N
XLogP-0.07
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 59721280
methyl (2S)-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoate
CID 59721315
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 60030576
methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 60030583
3-(1-Methylimidazol-4-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide;hydrochloride
CID 67557079
(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid;dihydrochloride
CID 68809632
(2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 68809633
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid
CID 68811306
(2S)-2-[ethyl(1H-imidazol-5-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 139821927
methyl (2S)-2-amino-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate;dihydrochloride
CID 140442615
Tert-butyl carbamate;methyl 3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoate
CID 142115156
2-Methyl-3-(1-methylimidazol-4-yl)-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]propanoic acid
CID 145463203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid (CID 68810850) is (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid is NCCN[C@@H](Cc1cn(Cc2cncs2)cn1)C(=O)O.
What is the InChIKey of (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
The InChIKey is NPKZUKQZSWBBHG-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N5O2S/c13-1-2-15-11(12(18)19)3-9-5-17(7-16-9)6-10-4-14-8-20-10/h4-5,7-8,11,15H,1-3,6,13H2,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid?
(2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid has a molecular weight of 295.37 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminoethylamino)-3-[1-(1,3-thiazol-5-ylmethyl)imidazol-4-yl]propanoic acid is sourced from PubChem (CID 68810850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).