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

C11H13N5O3S — CID 66377482

IUPAC(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCc1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c12-2-9-15-8(4-20-9)10(17)16-7(11(18)19)1-6-3-13-5-14-6/h3-5,7H,1-2,12H2,(H,13,14)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyIVVSKEYHIBRQHG-ZETCQYMHSA-N
MW295.32 g/mol
LogP-0.25
Rot. Bonds6

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

(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 66377482) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID66377482
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCc1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1
InChIInChI=1S/C11H13N5O3S/c12-2-9-15-8(4-20-9)10(17)16-7(11(18)19)1-6-3-13-5-14-6/h3-5,7H,1-2,12H2,(H,13,14)(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyIVVSKEYHIBRQHG-ZETCQYMHSA-N
XLogP-0.25
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66390469
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-3-(1H-imidazol-5-yl)-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 104894234
(2R)-3-(1H-imidazol-5-yl)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 104894251
(2R)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894498
(2R)-2-[(3-bromothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894265
(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 93306133
3-(1H-imidazol-5-yl)-2-[(4-methylthiophene-3-carbonyl)amino]propanoic acid
CID 79803400
(2S)-2-(carbonochloridoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 175906172
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495992
(2R)-2-[(3-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870459
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 114326240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 66377482) is (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCc1nc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cs1.
What is the InChIKey of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is IVVSKEYHIBRQHG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N5O3S/c12-2-9-15-8(4-20-9)10(17)16-7(11(18)19)1-6-3-13-5-14-6/h3-5,7H,1-2,12H2,(H,13,14)(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 295.32 g/mol, XLogP of -0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 66377482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).