(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid

C10H17N5O3 — CID 94351540

IUPAC(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-14-12-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)/t7-/m0/s1
InChIKeyOBUOTWXRFVRDBF-ZETCQYMHSA-N
MW255.28 g/mol
LogP-0.13
Rot. Bonds6

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

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid (PubChem CID 94351540) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
PubChem CID94351540
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-14-12-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)/t7-/m0/s1
InChIKeyOBUOTWXRFVRDBF-ZETCQYMHSA-N
XLogP-0.13
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 62119239
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pentanoic acid
CID 83040599
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 115991208
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
2-[(1-methylimidazol-2-yl)methylcarbamoylamino]hexanoic acid
CID 63293866

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid (CID 94351540) is (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
The InChIKey is OBUOTWXRFVRDBF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-3-4-7(9(16)17)13-10(18)11-5-8-14-12-6-15(8)2/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid?
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 94351540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).