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

C22H29NO3 — CID 157010584

IUPAC(2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@]12CC3CC(C(=O)N[C@H](Cc4ccccc4)C(=O)O)(C1)C[C@@](C)(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-UUHUHHESSA-N
MW355.48 g/mol
LogP3.80
Rot. Bonds5

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

(2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 157010584) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID157010584
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESC[C@]12CC3CC(C(=O)N[C@H](Cc4ccccc4)C(=O)O)(C1)C[C@@](C)(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-UUHUHHESSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid (CID 157010584) is (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid is C[C@]12CC3CC(C(=O)N[C@H](Cc4ccccc4)C(=O)O)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (2R)-2-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is QSBRCNGPJBWGLQ-UUHUHHESSA-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-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(3R,5S)-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-[[(3R,5S)-3,5-dimethyladamantane-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 157010584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).