2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate

C22H34N2O4 — CID 164537984

IUPAC2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(C(=O)OCCN)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-15(2)19-10-9-16(3)13-22(19,27)21(26)24-14-18(20(25)28-12-11-23)17-7-5-4-6-8-17/h4-8,15-16,18-19,27H,9-14,23H2,1-3H3,(H,24,26)/t16-,18?,19+,22+/m1/s1
InChIKeyVMBNRFBOCUZSPN-GTYRZZHTSA-N
MW390.52 g/mol
LogP2.21
Rot. Bonds8

About 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate

2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate (PubChem CID 164537984) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Name2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
PubChem CID164537984
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(C(=O)OCCN)c1ccccc1
InChIInChI=1S/C22H34N2O4/c1-15(2)19-10-9-16(3)13-22(19,27)21(26)24-14-18(20(25)28-12-11-23)17-7-5-4-6-8-17/h4-8,15-16,18-19,27H,9-14,23H2,1-3H3,(H,24,26)/t16-,18?,19+,22+/m1/s1
InChIKeyVMBNRFBOCUZSPN-GTYRZZHTSA-N
XLogP2.21
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate;hydrochloride
CID 164537983
tert-butyl N-[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]carbamate
CID 164538072
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
tert-butyl N-[2-[[(1S)-2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 164537933
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432806
2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 174225856
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The IUPAC name of 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate (CID 164537984) is 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate.
What is the SMILES notation for 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The canonical SMILES for 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCC(C(=O)OCCN)c1ccccc1.
What is the InChIKey of 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
The InChIKey is VMBNRFBOCUZSPN-GTYRZZHTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-15(2)19-10-9-16(3)13-22(19,27)21(26)24-14-18(20(25)28-12-11-23)17-7-5-4-6-8-17/h4-8,15-16,18-19,27H,9-14,23H2,1-3H3,(H,24,26)/t16-,18?,19+,22+/m1/s1.
What are the key properties of 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate?
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate has a molecular weight of 390.52 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 164537984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).