4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid

C12H21N5O3 — CID 82012877

IUPAC4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCCc1ncn(C)n1
InChIInChI=1S/C12H21N5O3/c1-9(3-4-11(18)19)7-14-12(20)13-6-5-10-15-8-17(2)16-10/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,13,14,20)
InChIKeyGMTCLWDMJIFSMU-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.16
Rot. Bonds8

About 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid

4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 82012877) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID82012877
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Name4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NCCc1ncn(C)n1
InChIInChI=1S/C12H21N5O3/c1-9(3-4-11(18)19)7-14-12(20)13-6-5-10-15-8-17(2)16-10/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,13,14,20)
InChIKeyGMTCLWDMJIFSMU-UHFFFAOYSA-N
XLogP0.16
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]hexanoic acid
CID 80688771
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330
4-methyl-5-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 103009666
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
2-methyl-3-(methylamino)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682981
(2S)-5-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 80683623
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
3-hydroxy-3-methyl-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 80689723
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]acetamide
CID 80689665
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid (CID 82012877) is 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid is CC(CCC(=O)O)CNC(=O)NCCc1ncn(C)n1.
What is the InChIKey of 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is GMTCLWDMJIFSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-9(3-4-11(18)19)7-14-12(20)13-6-5-10-15-8-17(2)16-10/h8-9H,3-7H2,1-2H3,(H,18,19)(H2,13,14,20).
What are the key properties of 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid?
4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 82012877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).