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

C9H15N5O3 — CID 115459166

IUPACmethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C9H15N5O3/c1-6(9(16)17-2)11-8(15)5-14-4-7(3-10)12-13-14/h4,6H,3,5,10H2,1-2H3,(H,11,15)/t6-/m0/s1
InChIKeyCARBSJBEVSBAPM-LURJTMIESA-N
MW241.25 g/mol
LogP-1.59
Rot. Bonds5

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

methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate (PubChem CID 115459166) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
PubChem CID115459166
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Namemethyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Cn1cc(CN)nn1
InChIInChI=1S/C9H15N5O3/c1-6(9(16)17-2)11-8(15)5-14-4-7(3-10)12-13-14/h4,6H,3,5,10H2,1-2H3,(H,11,15)/t6-/m0/s1
InChIKeyCARBSJBEVSBAPM-LURJTMIESA-N
XLogP-1.59
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-1.59
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]-3-methylbutanoate
CID 115459149
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-ethyl-N-methylpropanamide
CID 103109183
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 155809964
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-(aminomethyl)triazol-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 115460194
2-[4-(aminomethyl)triazol-1-yl]-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 106161594
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 115459139
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 115459105
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
CID 106109016

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate (CID 115459166) is methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cn1cc(CN)nn1.
What is the InChIKey of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate?
The InChIKey is CARBSJBEVSBAPM-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(9(16)17-2)11-8(15)5-14-4-7(3-10)12-13-14/h4,6H,3,5,10H2,1-2H3,(H,11,15)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate has a molecular weight of 241.25 g/mol, XLogP of -1.59, 5 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]propanoate is sourced from PubChem (CID 115459166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).