(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid

C23H31NO3 — CID 25397996

IUPAC(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N[C@@H](C(=O)O)C(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26)/t16-,17+,19-,22?,23?/m1/s1
InChIKeyKLXALZDCYZPMMX-VOZBEMBGSA-N
MW369.51 g/mol
LogP4.06
Rot. Bonds5

About (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid

(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid (PubChem CID 25397996) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
PubChem CID25397996
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N[C@@H](C(=O)O)C(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26)/t16-,17+,19-,22?,23?/m1/s1
InChIKeyKLXALZDCYZPMMX-VOZBEMBGSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 7375936
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(5R,7R)-N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98427691
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
N-(3,5-dichlorophenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 4020937

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid (CID 25397996) is (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N[C@@H](C(=O)O)C(C)C)(C4)C2)C3)cc1.
What is the InChIKey of (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
The InChIKey is KLXALZDCYZPMMX-VOZBEMBGSA-N. The full InChI is InChI=1S/C23H31NO3/c1-14(2)19(20(25)26)24-21(27)23-11-16-8-17(12-23)10-22(9-16,13-23)18-6-4-15(3)5-7-18/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,24,27)(H,25,26)/t16-,17+,19-,22?,23?/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid?
(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 25397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).