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

C21H27NO3 — CID 6591742

IUPAC2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t14?,15-,16+,20?,21?
InChIKeyFVYQEJNGCNUUOO-ZRUZEJLOSA-N
MW341.45 g/mol
LogP3.42
Rot. Bonds4

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

2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid (PubChem CID 6591742) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
PubChem CID6591742
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1
InChIInChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t14?,15-,16+,20?,21?
InChIKeyFVYQEJNGCNUUOO-ZRUZEJLOSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
(5R,7R)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98144224
(2S)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 7375936
(2R)-3-methyl-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]butanoic acid
CID 25397996
(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
(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,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid (CID 6591742) is 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid is Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)NC(C)C(=O)O)(C4)C2)C3)cc1.
What is the InChIKey of 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
The InChIKey is FVYQEJNGCNUUOO-ZRUZEJLOSA-N. The full InChI is InChI=1S/C21H27NO3/c1-13-3-5-17(6-4-13)20-8-15-7-16(9-20)11-21(10-15,12-20)19(25)22-14(2)18(23)24/h3-6,14-16H,7-12H2,1-2H3,(H,22,25)(H,23,24)/t14?,15-,16+,20?,21?.
What are the key properties of 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid?
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid has a molecular weight of 341.45 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 2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 6591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).