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

C10H17N5O3 — CID 55038019

IUPAC(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)13-10(18)11-4-7-14-12-5-15(7)3/h5-6,8H,4H2,1-3H3,(H,16,17)(H2,11,13,18)/t8-/m0/s1
InChIKeyNTRCIZLSYYLMOV-QMMMGPOBSA-N
MW255.28 g/mol
LogP-0.28
Rot. Bonds5

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

(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 55038019) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID55038019
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NCc1nncn1C)C(=O)O
InChIInChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)13-10(18)11-4-7-14-12-5-15(7)3/h5-6,8H,4H2,1-3H3,(H,16,17)(H2,11,13,18)/t8-/m0/s1
InChIKeyNTRCIZLSYYLMOV-QMMMGPOBSA-N
XLogP-0.28
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 62119239
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295
2,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-3-oxopropanoic acid
CID 82821195
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-N-propan-2-ylacetamide
CID 62116961
1-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 62119059
6-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-6-oxohexanoic acid
CID 62118865
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 55038019) is (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NCc1nncn1C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is NTRCIZLSYYLMOV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-6(2)8(9(16)17)13-10(18)11-4-7-14-12-5-15(7)3/h5-6,8H,4H2,1-3H3,(H,16,17)(H2,11,13,18)/t8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 255.28 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).