(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid

C16H28N4O2 — CID 121340275

IUPAC(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid
SMILESCN[C@@H](CC(=O)O)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)9-5-6-13-18-19-15(20(13)11-7-8-11)12(17-4)10-14(21)22/h11-12,17H,5-10H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyMWEHCVMXRWESDL-LBPRGKRZSA-N
MW308.43 g/mol
LogP2.72
Rot. Bonds8

About (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid

(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid (PubChem CID 121340275) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid
PubChem CID121340275
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid
SMILESCN[C@@H](CC(=O)O)c1nnc(CCCC(C)(C)C)n1C1CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)9-5-6-13-18-19-15(20(13)11-7-8-11)12(17-4)10-14(21)22/h11-12,17H,5-10H2,1-4H3,(H,21,22)/t12-/m0/s1
InChIKeyMWEHCVMXRWESDL-LBPRGKRZSA-N
XLogP2.72
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid?
The IUPAC name of (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid (CID 121340275) is (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid.
What is the SMILES notation for (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid?
The canonical SMILES for (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid is CN[C@@H](CC(=O)O)c1nnc(CCCC(C)(C)C)n1C1CC1.
What is the InChIKey of (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid?
The InChIKey is MWEHCVMXRWESDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)9-5-6-13-18-19-15(20(13)11-7-8-11)12(17-4)10-14(21)22/h11-12,17H,5-10H2,1-4H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid?
(3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid has a molecular weight of 308.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]-3-(methylamino)propanoic acid is sourced from PubChem (CID 121340275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).