(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid

C10H17N5O3 — CID 113353242

IUPAC(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,3)7(8(16)17)14-9(18)11-4-6-12-5-13-15-6/h5,7H,4H2,1-3H3,(H,16,17)(H2,11,14,18)(H,12,13,15)/t7-/m0/s1
InChIKeyUNMABEALVZXRPD-ZETCQYMHSA-N
MW255.28 g/mol
LogP0.10
Rot. Bonds4

About (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid

(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid (PubChem CID 113353242) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
PubChem CID113353242
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-10(2,3)7(8(16)17)14-9(18)11-4-6-12-5-13-15-6/h5,7H,4H2,1-3H3,(H,16,17)(H2,11,14,18)(H,12,13,15)/t7-/m0/s1
InChIKeyUNMABEALVZXRPD-ZETCQYMHSA-N
XLogP0.10
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
(2R)-4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 107828062
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 64525907
(2S)-3,3-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982755
(2R)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)hexanedioic acid
CID 107840195
3,4,4-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)pentanamide
CID 63822003
2-amino-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982177
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
CID 113308788
3,3-dimethyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364543
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
3-methyl-2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]butanoic acid
CID 64526101

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid (CID 113353242) is (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid is CC(C)(C)[C@@H](NC(=O)NCc1ncn[nH]1)C(=O)O.
What is the InChIKey of (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is UNMABEALVZXRPD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-10(2,3)7(8(16)17)14-9(18)11-4-6-12-5-13-15-6/h5,7H,4H2,1-3H3,(H,16,17)(H2,11,14,18)(H,12,13,15)/t7-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 255.28 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 113353242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).