3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C23H31N5O7 — CID 18502149

About 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18502149) has the molecular formula C23H31N5O7 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18502149
• Molecular Formula: C23H31N5O7
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.22
• IUPAC Name: 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H31N5O7/c1-3-12(2)20(24)23(35)28-17(9-18(29)30)22(34)27-16(21(33)26-11-19(31)32)8-13-10-25-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32)
• InChIKey: NDJGGZRPBHIVFM-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 203.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18502149) is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O.

What is the InChIKey of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is NDJGGZRPBHIVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O7/c1-3-12(2)20(24)23(35)28-17(9-18(29)30)22(34)27-16(21(33)26-11-19(31)32)8-13-10-25-15-7-5-4-6-14(13)15/h4-7,10,12,16-17,20,25H,3,8-9,11,24H2,1-2H3,(H,26,33)(H,27,34)(H,28,35)(H,29,30)(H,31,32).

What are the key properties of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 489.53 g/mol, XLogP of -0.27, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18502149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).