[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid

C₂₄H₃₂N₄O₅ — CID 118879057

About [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid

[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (PubChem CID 118879057) has the molecular formula C₂₄H₃₂N₄O₅ and a molecular weight of 456.54 g/mol. Its IUPAC name is [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
• PubChem CID: 118879057
• Molecular Formula: C₂₄H₃₂N₄O₅
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.24
• IUPAC Name: [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
• SMILES: C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C24H32N4O5/c1-15(26-22(31)19(27-23(32)33)13-21(30)28-24(2,3)4)12-20(29)25-14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15,19,27H,12-14H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)(H,32,33)/t15-,19-/m0/s1
• InChIKey: QAKSGAYBAHHDOT-KXBFYZLASA-N
• XLogP: 2.29
• TPSA: 136.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid (CID 118879057) is [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid is C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)O.

What is the InChIKey of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?

The InChIKey is QAKSGAYBAHHDOT-KXBFYZLASA-N. The full InChI is InChI=1S/C24H32N4O5/c1-15(26-22(31)19(27-23(32)33)13-21(30)28-24(2,3)4)12-20(29)25-14-17-10-7-9-16-8-5-6-11-18(16)17/h5-11,15,19,27H,12-14H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)(H,32,33)/t15-,19-/m0/s1.

What are the key properties of [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid?

[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid has a molecular weight of 456.54 g/mol, XLogP of 2.29, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid is sourced from PubChem (CID 118879057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118879057 — identifiers, structure, computed properties (public domain)

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