methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate

C11H19N5O3 — CID 115459149

IUPACmethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CN)nn1)C(C)C
InChIInChI=1S/C11H19N5O3/c1-7(2)10(11(18)19-3)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,4,6,12H2,1-3H3,(H,13,17)/t10-/m0/s1
InChIKeyZJBQTVHRRNVSSU-JTQLQIEISA-N
MW269.31 g/mol
LogP-0.95
Rot. Bonds6

About methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate (PubChem CID 115459149) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
PubChem CID115459149
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Namemethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)Cn1cc(CN)nn1)C(C)C
InChIInChI=1S/C11H19N5O3/c1-7(2)10(11(18)19-3)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,4,6,12H2,1-3H3,(H,13,17)/t10-/m0/s1
InChIKeyZJBQTVHRRNVSSU-JTQLQIEISA-N
XLogP-0.95
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
2-[4-(ethylaminomethyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 66194493
methyl 3-methyl-2-[[2-(tetrazol-1-yl)acetyl]amino]butanoate
CID 43422579
methyl 2-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]amino]-3-methylbutanoate
CID 54901524
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
2-[4-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 115460194

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate (CID 115459149) is methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)Cn1cc(CN)nn1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate?
The InChIKey is ZJBQTVHRRNVSSU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H19N5O3/c1-7(2)10(11(18)19-3)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,4,6,12H2,1-3H3,(H,13,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate has a molecular weight of 269.31 g/mol, XLogP of -0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 115459149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).