(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid

C11H19N5O3 — CID 113413075

IUPAC(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-8(2)7-9(10(17)18)14-11(19)12-3-5-16-6-4-13-15-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyDOTMRHMMJUQLID-VIFPVBQESA-N
MW269.30 g/mol
LogP0.08
Rot. Bonds7

About (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid

(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 113413075) has the molecular formula C11H19N5O3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID113413075
Molecular FormulaC11H19N5O3
Molecular Weight269.30 g/mol
Exact Mass269.15
IUPAC Name(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCn1ccnn1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-8(2)7-9(10(17)18)14-11(19)12-3-5-16-6-4-13-15-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1
InChIKeyDOTMRHMMJUQLID-VIFPVBQESA-N
XLogP0.08
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-hydroxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 107828886
4-methoxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 113413111
(2R)-2-amino-4-methyl-N-[2-(triazol-1-yl)ethyl]pentanamide
CID 104903965
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
(2S)-2-(3-imidazol-1-ylpropylcarbamoylamino)-4-methylpentanoic acid
CID 7530166
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
4,4-dimethyl-2-[[2-(triazol-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 107474623
(2R)-4-methyl-2-(2-morpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 78976341
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid (CID 113413075) is (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)NCCn1ccnn1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is DOTMRHMMJUQLID-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N5O3/c1-8(2)7-9(10(17)18)14-11(19)12-3-5-16-6-4-13-15-16/h4,6,8-9H,3,5,7H2,1-2H3,(H,17,18)(H2,12,14,19)/t9-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-(triazol-1-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 113413075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).