(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

C14H19N4O3S2- — CID 134831719

IUPAC(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1(C)CSC(c2csc(CN)n2)=N1)C(=O)[O-]
InChIInChI=1S/C14H20N4O3S2/c1-7(2)10(12(19)20)17-13(21)14(3)6-23-11(18-14)8-5-22-9(4-15)16-8/h5,7,10H,4,6,15H2,1-3H3,(H,17,21)(H,19,20)/p-1/t10-,14?/m0/s1
InChIKeyKKBITCRIFYCPSU-XLLULAGJSA-M
MW355.47 g/mol
LogP-0.26
Rot. Bonds6

About (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate

(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (PubChem CID 134831719) has the molecular formula C14H19N4O3S2- and a molecular weight of 355.47 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
PubChem CID134831719
Molecular FormulaC14H19N4O3S2-
Molecular Weight355.47 g/mol
Exact Mass355.09
IUPAC Name(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)C1(C)CSC(c2csc(CN)n2)=N1)C(=O)[O-]
InChIInChI=1S/C14H20N4O3S2/c1-7(2)10(12(19)20)17-13(21)14(3)6-23-11(18-14)8-5-22-9(4-15)16-8/h5,7,10H,4,6,15H2,1-3H3,(H,17,21)(H,19,20)/p-1/t10-,14?/m0/s1
InChIKeyKKBITCRIFYCPSU-XLLULAGJSA-M
XLogP-0.26
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate (CID 134831719) is (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)C1(C)CSC(c2csc(CN)n2)=N1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
The InChIKey is KKBITCRIFYCPSU-XLLULAGJSA-M. The full InChI is InChI=1S/C14H20N4O3S2/c1-7(2)10(12(19)20)17-13(21)14(3)6-23-11(18-14)8-5-22-9(4-15)16-8/h5,7,10H,4,6,15H2,1-3H3,(H,17,21)(H,19,20)/p-1/t10-,14?/m0/s1.
What are the key properties of (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate?
(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate has a molecular weight of 355.47 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 134831719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).