(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid

C22H29NO3 — CID 164674091

IUPAC(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)(C3)C2
InChIInChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,17-,20?,21?,22?/m1/s1
InChIKeyQSBRCNGPJBWGLQ-JETYSQDGSA-N
MW355.48 g/mol
LogP3.80
Rot. Bonds5

About (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid

(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid (PubChem CID 164674091) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
PubChem CID164674091
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid
SMILESCC12CC3CC(C)(C1)CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)(C3)C2
InChIInChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,17-,20?,21?,22?/m1/s1
InChIKeyQSBRCNGPJBWGLQ-JETYSQDGSA-N
XLogP3.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoate
CID 164674090
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
2-[[2-(2,2-dichloro-1-methylcyclopropyl)acetyl]amino]-3-phenylpropanoic acid
CID 166299573
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
(2S)-2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82758703
3,5-dimethyl-N-[1-(4-propan-2-ylphenyl)propyl]adamantane-1-carboxamide
CID 19580412
(2R)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901997
N-[(4-hydroxyphenyl)methyl]-3,5-dimethyladamantane-1-carboxamide
CID 46982222
(2S)-2-[(3-methoxycarbonyladamantane-1-carbonyl)amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
CID 21063251
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid (CID 164674091) is (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid is CC12CC3CC(C)(C1)CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)(C3)C2.
What is the InChIKey of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid?
The InChIKey is QSBRCNGPJBWGLQ-JETYSQDGSA-N. The full InChI is InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16?,17-,20?,21?,22?/m1/s1.
What are the key properties of (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid?
(2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid has a molecular weight of 355.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dimethyladamantane-1-carbonyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 164674091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).