(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid

C9H15N5O3 — CID 55202295

IUPAC(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-6(8(15)16)12-9(17)10-4-3-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17)/t6-/m0/s1
InChIKeyYQSRXKQGYZRFST-LURJTMIESA-N
MW241.25 g/mol
LogP-0.87
Rot. Bonds5

About (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid

(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (PubChem CID 55202295) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
PubChem CID55202295
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC Name(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C9H15N5O3/c1-6(8(15)16)12-9(17)10-4-3-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17)/t6-/m0/s1
InChIKeyYQSRXKQGYZRFST-LURJTMIESA-N
XLogP-0.87
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
1-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 116655956
(2R)-2-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]propanoic acid
CID 78977343
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 107905239
2-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106110175
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 63330527
2-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 79801536
2-[[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 63330525
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
2-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 63330181

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid (CID 55202295) is (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
The InChIKey is YQSRXKQGYZRFST-LURJTMIESA-N. The full InChI is InChI=1S/C9H15N5O3/c1-6(8(15)16)12-9(17)10-4-3-7-13-11-5-14(7)2/h5-6H,3-4H2,1-2H3,(H,15,16)(H2,10,12,17)/t6-/m0/s1.
What are the key properties of (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid?
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid has a molecular weight of 241.25 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 55202295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).