3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride

C16H19ClN4O4S — CID 70001978

IUPAC3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.NCc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H18N4O4S.ClH/c17-7-14-20-12(9-25-14)16(24)18-8-13(21)19-11(6-15(22)23)10-4-2-1-3-5-10;/h1-5,9,11H,6-8,17H2,(H,18,24)(H,19,21)(H,22,23);1H
InChIKeyIRLFVURPOSATGF-UHFFFAOYSA-N
MW398.87 g/mol
LogP1.09
Rot. Bonds8

About 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride

3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 70001978) has the molecular formula C16H19ClN4O4S and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
PubChem CID70001978
Molecular FormulaC16H19ClN4O4S
Molecular Weight398.87 g/mol
Exact Mass398.08
IUPAC Name3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.NCc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)cs1
InChIInChI=1S/C16H18N4O4S.ClH/c17-7-14-20-12(9-25-14)16(24)18-8-13(21)19-11(6-15(22)23)10-4-2-1-3-5-10;/h1-5,9,11H,6-8,17H2,(H,18,24)(H,19,21)(H,22,23);1H
InChIKeyIRLFVURPOSATGF-UHFFFAOYSA-N
XLogP1.09
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride with MolForge

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Related Compounds

propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 119695273
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
2-(aminomethyl)-N-(2-methoxy-2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 119703923
2-(aminomethyl)-N-(2-ethyl-1-phenylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119724628
2-(aminomethyl)-N-[[1-(1-phenylethylamino)cyclopentyl]methyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119884553
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
2-(aminomethyl)-N-[2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 119719349
3-[[2-[[2-(diaminomethylideneamino)-5-phenyl-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18322975
2-(aminomethyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 119872753
2-(aminomethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66377414
ethyl 3-phenyl-3-[[2-[[2-(2-phenylethylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]propanoate
CID 18322885
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride (CID 70001978) is 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride is Cl.NCc1nc(C(=O)NCC(=O)NC(CC(=O)O)c2ccccc2)cs1.
What is the InChIKey of 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride?
The InChIKey is IRLFVURPOSATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S.ClH/c17-7-14-20-12(9-25-14)16(24)18-8-13(21)19-11(6-15(22)23)10-4-2-1-3-5-10;/h1-5,9,11H,6-8,17H2,(H,18,24)(H,19,21)(H,22,23);1H.
What are the key properties of 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride?
3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 398.87 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid;hydrochloride is sourced from PubChem (CID 70001978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).