(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid

C18H23N3O4 — CID 119359710

IUPAC(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyHWPUPBZFBZQEOL-HNNXBMFYSA-N
MW345.40 g/mol
LogP2.27
Rot. Bonds5

About (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119359710) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119359710
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O
InChIInChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1
InChIKeyHWPUPBZFBZQEOL-HNNXBMFYSA-N
XLogP2.27
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic 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 (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid (CID 119359710) is (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C1CCN(c2nc3ccccc3o2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HWPUPBZFBZQEOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11(2)15(17(23)24)20-16(22)12-7-9-21(10-8-12)18-19-13-5-3-4-6-14(13)25-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 345.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119359710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).