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

C14H20N4O3S2 — CID 134831720

IUPAC(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
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)/t10-,14?/m0/s1
InChIKeyKKBITCRIFYCPSU-XLLULAGJSA-N
MW356.47 g/mol
LogP1.08
Rot. Bonds6

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

(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 134831720) has the molecular formula C14H20N4O3S2 and a molecular weight of 356.47 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-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID134831720
Molecular FormulaC14H20N4O3S2
Molecular Weight356.47 g/mol
Exact Mass356.10
IUPAC Name(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
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)/t10-,14?/m0/s1
InChIKeyKKBITCRIFYCPSU-XLLULAGJSA-N
XLogP1.08
TPSA117.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 134831720) is (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid.
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-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid 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-methylbutanoic acid?
The InChIKey is KKBITCRIFYCPSU-XLLULAGJSA-N. 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)/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-methylbutanoic acid?
(2S)-2-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 356.47 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylbutanoic acid is sourced from PubChem (CID 134831720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).