3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid

C22H31N3O4 — CID 56967622

IUPAC3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](CNC(=O)C(C)(C)C(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H31N3O4/c1-21(2,3)11-18(26)25-15(13-24-19(27)22(4,5)20(28)29)10-14-12-23-17-9-7-6-8-16(14)17/h6-9,12,15,23H,10-11,13H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-/m1/s1
InChIKeyXVWUYHDMMDDTSR-OAHLLOKOSA-N
MW401.51 g/mol
LogP2.86
Rot. Bonds8

About 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid

3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 56967622) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID56967622
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C)CC(=O)N[C@@H](CNC(=O)C(C)(C)C(=O)O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C22H31N3O4/c1-21(2,3)11-18(26)25-15(13-24-19(27)22(4,5)20(28)29)10-14-12-23-17-9-7-6-8-16(14)17/h6-9,12,15,23H,10-11,13H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-/m1/s1
InChIKeyXVWUYHDMMDDTSR-OAHLLOKOSA-N
XLogP2.86
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid with MolForge

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Related Compounds

3-[[3-(1H-indol-3-yl)-2-iodopropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 129065637
2-amino-N-[(2R)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-4,4-dimethylpentan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 126566186
prop-2-enyl N-[(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 140937778
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
3-(1H-indol-3-yl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 16771664
2,2-difluoro-N-[1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 138693223
2-[(1R)-1-[[(2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 67777892
N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
N-[1-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-2-(1H-indol-3-yl)ethyl]-3,3-dimethylbutanamide
CID 110218737
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid (CID 56967622) is 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C)CC(=O)N[C@@H](CNC(=O)C(C)(C)C(=O)O)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is XVWUYHDMMDDTSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-21(2,3)11-18(26)25-15(13-24-19(27)22(4,5)20(28)29)10-14-12-23-17-9-7-6-8-16(14)17/h6-9,12,15,23H,10-11,13H2,1-5H3,(H,24,27)(H,25,26)(H,28,29)/t15-/m1/s1.
What are the key properties of 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(3,3-dimethylbutanoylamino)-3-(1H-indol-3-yl)propyl]amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 56967622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).