4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C21H36N4O8 — CID 140567814

About 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 140567814) has the molecular formula C21H36N4O8 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 140567814
• Molecular Formula: C21H36N4O8
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.25
• IUPAC Name: 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCNC(=O)[C@@H](NC(=O)CC(=O)O)C(C)C
• InChI: InChI=1S/C21H36N4O8/c1-12(2)18(24-14(26)7-8-16(28)29)20(32)22-9-5-6-10-23-21(33)19(13(3)4)25-15(27)11-17(30)31/h12-13,18-19H,5-11H2,1-4H3,(H,22,32)(H,23,33)(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t18-,19-/m0/s1
• InChIKey: XBDSTDCHABDRAB-OALUTQOASA-N
• XLogP: -0.38
• TPSA: 191.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 140567814) is 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCNC(=O)[C@@H](NC(=O)CC(=O)O)C(C)C.

What is the InChIKey of 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XBDSTDCHABDRAB-OALUTQOASA-N. The full InChI is InChI=1S/C21H36N4O8/c1-12(2)18(24-14(26)7-8-16(28)29)20(32)22-9-5-6-10-23-21(33)19(13(3)4)25-15(27)11-17(30)31/h12-13,18-19H,5-11H2,1-4H3,(H,22,32)(H,23,33)(H,24,26)(H,25,27)(H,28,29)(H,30,31)/t18-,19-/m0/s1.

What are the key properties of 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 472.54 g/mol, XLogP of -0.38, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 140567814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).