(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

C19H30N3O2+ — CID 9304837

About (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide

(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (PubChem CID 9304837) has the molecular formula C19H30N3O2+ and a molecular weight of 332.47 g/mol. Its IUPAC name is (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
• PubChem CID: 9304837
• Molecular Formula: C19H30N3O2+
• Molecular Weight: 332.47 g/mol
• Exact Mass: 332.23
• IUPAC Name: (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
• SMILES: CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC[C@H](C(N)=O)C1
• InChI: InChI=1S/C19H29N3O2/c1-4-13(2)16-9-5-6-10-17(16)21-19(24)14(3)22-11-7-8-15(12-22)18(20)23/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,20,23)(H,21,24)/p+1/t13-,14-,15+/m1/s1
• InChIKey: YSWZLWHPKLSIGZ-KFWWJZLASA-O
• XLogP: 1.31
• TPSA: 76.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.47
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The IUPAC name of (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide (CID 9304837) is (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide.

What is the SMILES notation for (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The canonical SMILES for (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)[NH+]1CCC[C@H](C(N)=O)C1.

What is the InChIKey of (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

The InChIKey is YSWZLWHPKLSIGZ-KFWWJZLASA-O. The full InChI is InChI=1S/C19H29N3O2/c1-4-13(2)16-9-5-6-10-17(16)21-19(24)14(3)22-11-7-8-15(12-22)18(20)23/h5-6,9-10,13-15H,4,7-8,11-12H2,1-3H3,(H2,20,23)(H,21,24)/p+1/t13-,14-,15+/m1/s1.

What are the key properties of (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide?

(3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 9304837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).