(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid

C21H29N3O6 — CID 166514717

About (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 166514717) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 166514717
• Molecular Formula: C21H29N3O6
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.21
• IUPAC Name: (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C21H29N3O6/c1-21(2,12-25)18(27)19(28)22-9-5-8-17(26)24-16(20(29)30)10-13-11-23-15-7-4-3-6-14(13)15/h3-4,6-7,11,16,18,23,25,27H,5,8-10,12H2,1-2H3,(H,22,28)(H,24,26)(H,29,30)/t16-,18-/m0/s1
• InChIKey: KEMIGROILYVPLB-WMZOPIPTSA-N
• XLogP: 0.56
• TPSA: 151.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 166514717) is (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid is CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is KEMIGROILYVPLB-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-21(2,12-25)18(27)19(28)22-9-5-8-17(26)24-16(20(29)30)10-13-11-23-15-7-4-3-6-14(13)15/h3-4,6-7,11,16,18,23,25,27H,5,8-10,12H2,1-2H3,(H,22,28)(H,24,26)(H,29,30)/t16-,18-/m0/s1.

What are the key properties of (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 0.56, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 166514717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).