(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid

C22H27NO3 — CID 11537663

IUPAC(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(C2(C(=O)NC3[C@@H]4CC5C[C@H]3CC(C(=O)O)(C5)C4)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26)/t14?,15-,16+,18?,21?
InChIKeyNHZGSKSUYKLSOR-HTKCDMBSSA-N
MW353.46 g/mol
LogP3.42
Rot. Bonds4

About (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid

(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 11537663) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
PubChem CID11537663
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid
SMILESCc1ccc(C2(C(=O)NC3[C@@H]4CC5C[C@H]3CC(C(=O)O)(C5)C4)CC2)cc1
InChIInChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26)/t14?,15-,16+,18?,21?
InChIKeyNHZGSKSUYKLSOR-HTKCDMBSSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-Hydroxy-adamantan-2-yl)-2-m-tolyl-isobutyramide
CID 10065028
N-(1-adamantylacetyl)phenylalanine
CID 2771100
4-[(1-Adamantylmethyl)amino]-3-(4-methylbenzyl)-4-oxobutanoic acid
CID 4920604
N-{[3-(4-methylphenyl)-1-adamantyl]carbonyl}alanine
CID 2834599
N-{[3-(4-methylphenyl)-1-adamantyl]carbonyl}valine
CID 2919186
(2S)-2-(Adamantanylcarbonylamino)-3-phenylpropanoic acid
CID 510498
7-(6,6-Dimethyl-2-phenylacetylamino-bicyclo[3.1.1]hept-3-yl)-hept-5-enoic acid
CID 44460432
3-(Adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid
CID 5236755
2-[(Adamantan-1-yl)formamido]-3-phenylpropanoic acid
CID 4961917
N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
CID 157010584
(Adamantane-1-carbonyl)-D-phenylalanine
CID 7128705
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
CID 164674091

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid (CID 11537663) is (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is Cc1ccc(C2(C(=O)NC3[C@@H]4CC5C[C@H]3CC(C(=O)O)(C5)C4)CC2)cc1.
What is the InChIKey of (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is NHZGSKSUYKLSOR-HTKCDMBSSA-N. The full InChI is InChI=1S/C22H27NO3/c1-13-2-4-17(5-3-13)22(6-7-22)19(24)23-18-15-8-14-9-16(18)12-21(10-14,11-15)20(25)26/h2-5,14-16,18H,6-12H2,1H3,(H,23,24)(H,25,26)/t14?,15-,16+,18?,21?.
What are the key properties of (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid?
(3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 353.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[1-(4-methylphenyl)cyclopropanecarbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11537663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).