(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

C20H37N5O8 — CID 16741083

About (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 16741083) has the molecular formula C20H37N5O8 and a molecular weight of 475.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 16741083
• Molecular Formula: C20H37N5O8
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.26
• IUPAC Name: (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(O)O)C(C)(C)C(=O)O
• InChI: InChI=1S/C20H37N5O8/c1-9(2)13(21)16(28)24-14(20(4,5)19(32)33)17(29)23-11(8-12(26)25(6)7)15(27)22-10(3)18(30)31/h9-11,13-14,18,30-31H,8,21H2,1-7H3,(H,22,27)(H,23,29)(H,24,28)(H,32,33)/t10-,11-,13-,14+/m0/s1
• InChIKey: DOHQXLOEGCBLRD-AUZPSNTRSA-N
• XLogP: -2.66
• TPSA: 211.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	-2.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 16741083) is (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(O)O)C(C)(C)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is DOHQXLOEGCBLRD-AUZPSNTRSA-N. The full InChI is InChI=1S/C20H37N5O8/c1-9(2)13(21)16(28)24-14(20(4,5)19(32)33)17(29)23-11(8-12(26)25(6)7)15(27)22-10(3)18(30)31/h9-11,13-14,18,30-31H,8,21H2,1-7H3,(H,22,27)(H,23,29)(H,24,28)(H,32,33)/t10-,11-,13-,14+/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 475.54 g/mol, XLogP of -2.66, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-[[(2S)-1-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(dimethylamino)-1,4-dioxobutan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 16741083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).