(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate

C23H30NO4- — CID 7291554

IUPAC(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO4/c1-14(2)28-19-5-3-18(4-6-19)20(10-21(25)26)24-22(27)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,14-17,20H,7-13H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15?,16?,17?,20-,23?/m0/s1
InChIKeyVSXLEPCMOAGYBN-SXYIGIQMSA-M
MW384.50 g/mol
LogP2.99
Rot. Bonds7

About (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate

(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate (PubChem CID 7291554) has the molecular formula C23H30NO4- and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
PubChem CID7291554
Molecular FormulaC23H30NO4-
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
SMILESCC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31NO4/c1-14(2)28-19-5-3-18(4-6-19)20(10-21(25)26)24-22(27)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,14-17,20H,7-13H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15?,16?,17?,20-,23?/m0/s1
InChIKeyVSXLEPCMOAGYBN-SXYIGIQMSA-M
XLogP2.99
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291562
(3R)-3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoate
CID 7291560
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
(3R)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925629
(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925632
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
CID 4616033
N-[(1R)-1-(1-adamantyl)ethyl]-4-propan-2-yloxybenzamide
CID 7929555
3-(benzylsulfonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 4645944
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate (CID 7291554) is (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate is CC(C)Oc1ccc([C@H](CC(=O)[O-])NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
The InChIKey is VSXLEPCMOAGYBN-SXYIGIQMSA-M. The full InChI is InChI=1S/C23H31NO4/c1-14(2)28-19-5-3-18(4-6-19)20(10-21(25)26)24-22(27)23-11-15-7-16(12-23)9-17(8-15)13-23/h3-6,14-17,20H,7-13H2,1-2H3,(H,24,27)(H,25,26)/p-1/t15?,16?,17?,20-,23?/m0/s1.
What are the key properties of (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate?
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate has a molecular weight of 384.50 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 7291554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).