(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H15N5O3S — CID 66390469

IUPAC(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)c1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-6(13)11-17-9(4-21-11)10(18)16-8(12(19)20)2-7-3-14-5-15-7/h3-6,8H,2,13H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t6?,8-/m0/s1
InChIKeyCBQWIQQWXBQTGO-XDKWHASVSA-N
MW309.35 g/mol
LogP0.31
Rot. Bonds6

About (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 66390469) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID66390469
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC(N)c1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C12H15N5O3S/c1-6(13)11-17-9(4-21-11)10(18)16-8(12(19)20)2-7-3-14-5-15-7/h3-6,8H,2,13H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t6?,8-/m0/s1
InChIKeyCBQWIQQWXBQTGO-XDKWHASVSA-N
XLogP0.31
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 104894234
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18235924
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869358
2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18218585
2-(3-aminobutan-2-ylamino)-3-(1H-imidazol-5-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 66390469) is (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(N)c1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is CBQWIQQWXBQTGO-XDKWHASVSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-6(13)11-17-9(4-21-11)10(18)16-8(12(19)20)2-7-3-14-5-15-7/h3-6,8H,2,13H2,1H3,(H,14,15)(H,16,18)(H,19,20)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 309.35 g/mol, XLogP of 0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 66390469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).