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

C11H19N5O3 — CID 55202102

IUPAC(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-7(2)9(10(17)18)14-11(19)12-5-4-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyTYFIEOANOHMVIF-VIFPVBQESA-N
MW269.30 g/mol
LogP-0.23
Rot. Bonds6

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

(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 55202102) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
PubChem CID55202102
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCCc1nncn1C)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-7(2)9(10(17)18)14-11(19)12-5-4-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyTYFIEOANOHMVIF-VIFPVBQESA-N
XLogP-0.23
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid (CID 55202102) is (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCCc1nncn1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is TYFIEOANOHMVIF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N5O3/c1-7(2)9(10(17)18)14-11(19)12-5-4-8-15-13-6-16(8)3/h6-7,9H,4-5H2,1-3H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 269.30 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55202102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).