tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate

C32H40N2O4 — CID 68778639

IUPACtert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
SMILESCC(N[C@H]1CCC[C@H](c2ccc(C(=O)NC(CO)C(=O)OC(C)(C)C)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C32H40N2O4/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)33-26-12-7-11-25(19-26)22-15-17-24(18-16-22)30(36)34-29(20-35)31(37)38-32(2,3)4/h5-6,8-10,13-18,21,25-26,29,33,35H,7,11-12,19-20H2,1-4H3,(H,34,36)/t21?,25-,26-,29?/m0/s1
InChIKeyCMRXQZUCQPGFFS-SVPIUHBJSA-N
MW516.68 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate

tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate (PubChem CID 68778639) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
PubChem CID68778639
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Nametert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate
SMILESCC(N[C@H]1CCC[C@H](c2ccc(C(=O)NC(CO)C(=O)OC(C)(C)C)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C32H40N2O4/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)33-26-12-7-11-25(19-26)22-15-17-24(18-16-22)30(36)34-29(20-35)31(37)38-32(2,3)4/h5-6,8-10,13-18,21,25-26,29,33,35H,7,11-12,19-20H2,1-4H3,(H,34,36)/t21?,25-,26-,29?/m0/s1
InChIKeyCMRXQZUCQPGFFS-SVPIUHBJSA-N
XLogP5.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate (CID 68778639) is tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate is CC(N[C@H]1CCC[C@H](c2ccc(C(=O)NC(CO)C(=O)OC(C)(C)C)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
The InChIKey is CMRXQZUCQPGFFS-SVPIUHBJSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-21(27-14-8-10-23-9-5-6-13-28(23)27)33-26-12-7-11-25(19-26)22-15-17-24(18-16-22)30(36)34-29(20-35)31(37)38-32(2,3)4/h5-6,8-10,13-18,21,25-26,29,33,35H,7,11-12,19-20H2,1-4H3,(H,34,36)/t21?,25-,26-,29?/m0/s1.
What are the key properties of tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate?
tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate has a molecular weight of 516.68 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-[[4-[(1S,3S)-3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzoyl]amino]propanoate is sourced from PubChem (CID 68778639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).