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

C11H19N5O3 — CID 106283391

IUPAC(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-6(2)4-8(10(17)18)15-11(19)14-7(3)9-12-5-13-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H,12,13,16)(H2,14,15,19)/t7?,8-/m0/s1
InChIKeyAMMBTQGGMYJWDS-MQWKRIRWSA-N
MW269.31 g/mol
LogP0.66
Rot. Bonds6

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

(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid (PubChem CID 106283391) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
PubChem CID106283391
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-6(2)4-8(10(17)18)15-11(19)14-7(3)9-12-5-13-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H,12,13,16)(H2,14,15,19)/t7?,8-/m0/s1
InChIKeyAMMBTQGGMYJWDS-MQWKRIRWSA-N
XLogP0.66
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
(2S)-4-methylsulfanyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283220
3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283360
(2S)-3-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283416
2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]acetic acid
CID 106283363
2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid
CID 59100937
3-methyl-2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283266
1-phenyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103886618
2-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283285
3-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 106282693
2-[[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]methyl]butanoic acid
CID 106283453
2-hydroxy-4-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 106283197

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid (CID 106283391) is (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid is CC(C)C[C@H](NC(=O)NC(C)c1ncn[nH]1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
The InChIKey is AMMBTQGGMYJWDS-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-6(2)4-8(10(17)18)15-11(19)14-7(3)9-12-5-13-16-9/h5-8H,4H2,1-3H3,(H,17,18)(H,12,13,16)(H2,14,15,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid?
(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid has a molecular weight of 269.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 106283391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).