2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid

C11H18N4O4 — CID 59100937

IUPAC2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@H](Cc1ncn[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-6(2)3-7(10(16)17)14-8(11(18)19)4-9-12-5-13-15-9/h5-8,14H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H,12,13,15)/t7?,8-/m1/s1
InChIKeyKFOVJQRJCBFYCD-BRFYHDHCSA-N
MW270.29 g/mol
LogP-0.11
Rot. Bonds8

About 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid

2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid (PubChem CID 59100937) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid
PubChem CID59100937
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N[C@H](Cc1ncn[nH]1)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N4O4/c1-6(2)3-7(10(16)17)14-8(11(18)19)4-9-12-5-13-15-9/h5-8,14H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H,12,13,15)/t7?,8-/m1/s1
InChIKeyKFOVJQRJCBFYCD-BRFYHDHCSA-N
XLogP-0.11
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 106283391
2-[[(1S)-2-(2-amino-1,3-thiazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 59100926
2-(methanesulfonamido)-4-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pentanamide
CID 64546631
(2R)-2-amino-4-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 104903173
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
(2R)-3-hydroxy-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 106283393
(2R)-3-hydroxy-2-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]propanoic acid
CID 80757816
(2S)-2-amino-4-methyl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pentanamide
CID 64531146
N,3-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 64510292
2-[[1-carboxy-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572948
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
2-methyl-5-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]pentanoic acid
CID 104686734

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid (CID 59100937) is 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid is CC(C)CC(N[C@H](Cc1ncn[nH]1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid?
The InChIKey is KFOVJQRJCBFYCD-BRFYHDHCSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-6(2)3-7(10(16)17)14-8(11(18)19)4-9-12-5-13-15-9/h5-8,14H,3-4H2,1-2H3,(H,16,17)(H,18,19)(H,12,13,15)/t7?,8-/m1/s1.
What are the key properties of 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid?
2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid has a molecular weight of 270.29 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-carboxy-2-(1H-1,2,4-triazol-5-yl)ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59100937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).