2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid

C23H28N2O4 — CID 67820005

IUPAC2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid
SMILESCC(c1c[nH]c2ccccc12)C(N)(C(=O)O)C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H28N2O4/c1-12(18-11-25-19-5-3-2-4-17(18)19)23(24,21(26)27)22(28)29-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,11-16,20,25H,6-10,24H2,1H3,(H,26,27)
InChIKeyBXULJPDZNREZCU-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.42
Rot. Bonds5

About 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid

2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid (PubChem CID 67820005) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid
PubChem CID67820005
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid
SMILESCC(c1c[nH]c2ccccc12)C(N)(C(=O)O)C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H28N2O4/c1-12(18-11-25-19-5-3-2-4-17(18)19)23(24,21(26)27)22(28)29-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,11-16,20,25H,6-10,24H2,1H3,(H,26,27)
InChIKeyBXULJPDZNREZCU-UHFFFAOYSA-N
XLogP3.42
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-acetamido-2-[1-(1H-indol-3-yl)ethyl]propanedioate
CID 134106953
2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetic acid
CID 18338541
(3R)-3-(1H-indol-3-yl)-2-oxobutanoic acid
CID 118796912
[(1R)-1-(1H-indol-3-yl)-2-methoxy-2-oxoethyl]azanium
CID 2374175
dimethyl 2-amino-2-[(S)-1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 122214280
ethyl (3S)-3-amino-2,2-difluoro-3-(1H-indol-3-yl)propanoate
CID 171245503
(2S)-3,3,3-trifluoro-2-(1H-indol-3-yl)propanoic acid
CID 2324682
2-(1H-indol-3-yl)-3-methylbutanedioic acid
CID 57149405
(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-phenylbutanoic acid
CID 118718880
N-(2-adamantyl)-2-amino-3-(1H-indol-3-yl)-2-methylpropanamide
CID 22417241
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
propan-2-yl (3S)-4,4,4-trifluoro-3-(1H-indol-3-yl)butanoate
CID 40521954

Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid?
The IUPAC name of 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid (CID 67820005) is 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid?
The canonical SMILES for 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid is CC(c1c[nH]c2ccccc12)C(N)(C(=O)O)C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid?
The InChIKey is BXULJPDZNREZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-12(18-11-25-19-5-3-2-4-17(18)19)23(24,21(26)27)22(28)29-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-5,11-16,20,25H,6-10,24H2,1H3,(H,26,27).
What are the key properties of 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid?
2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid has a molecular weight of 396.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyloxycarbonyl)-2-amino-3-(1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 67820005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).