(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

C22H25N2O3- — CID 7109465

IUPAC(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)/p-1/t13?,14?,15?,19-,22?/m1/s1
InChIKeyIIFQMULVPXMHCV-SJAGGWKPSA-M
MW365.45 g/mol
LogP2.16
Rot. Bonds5

About (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate

(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 7109465) has the molecular formula C22H25N2O3- and a molecular weight of 365.45 g/mol. Its IUPAC name is (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID7109465
Molecular FormulaC22H25N2O3-
Molecular Weight365.45 g/mol
Exact Mass365.19
IUPAC Name(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)/p-1/t13?,14?,15?,19-,22?/m1/s1
InChIKeyIIFQMULVPXMHCV-SJAGGWKPSA-M
XLogP2.16
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 4526305
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 45266744
(2R)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918963
(2S)-3-(1H-indol-3-yl)-2-[[(1R,3S,6R,8S)-tricyclo[4.3.1.03,8]decane-8-carbonyl]amino]propanoic acid
CID 7918961
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
2-acetamido-N-[1-(1-adamantyl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 55349859
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 65465990
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate (CID 7109465) is (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is IIFQMULVPXMHCV-SJAGGWKPSA-M. The full InChI is InChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)/p-1/t13?,14?,15?,19-,22?/m1/s1.
What are the key properties of (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate?
(2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 365.45 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7109465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).