2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid

C22H34N2O4 — CID 174225856

IUPAC2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C22H34N2O4/c1-14(2)18-8-7-15(3)13-22(18,28)21(27)24-10-9-16-5-4-6-17(11-16)12-19(23)20(25)26/h4-6,11,14-15,18-19,28H,7-10,12-13,23H2,1-3H3,(H,24,27)(H,25,26)/t15-,18+,19?,22+/m1/s1
InChIKeyKNAVIURTTANJFB-BBANFEPTSA-N
MW390.52 g/mol
LogP2.12
Rot. Bonds8

About 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid

2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 174225856) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
PubChem CID174225856
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CC(N)C(=O)O)c1
InChIInChI=1S/C22H34N2O4/c1-14(2)18-8-7-15(3)13-22(18,28)21(27)24-10-9-16-5-4-6-17(11-16)12-19(23)20(25)26/h4-6,11,14-15,18-19,28H,7-10,12-13,23H2,1-3H3,(H,24,27)(H,25,26)/t15-,18+,19?,22+/m1/s1
InChIKeyKNAVIURTTANJFB-BBANFEPTSA-N
XLogP2.12
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 164537979
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
CID 172775892
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
2-aminoethyl 3-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]-2-phenylpropanoate
CID 164537984
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432845
N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432806
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
2-[3-(2-aminopropyl)phenyl]ethylcarbamic acid
CID 66770095
(1S,2S,5R)-N-[2-(2-fluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537854

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid (CID 174225856) is 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CC(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is KNAVIURTTANJFB-BBANFEPTSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-14(2)18-8-7-15(3)13-22(18,28)21(27)24-10-9-16-5-4-6-17(11-16)12-19(23)20(25)26/h4-6,11,14-15,18-19,28H,7-10,12-13,23H2,1-3H3,(H,24,27)(H,25,26)/t15-,18+,19?,22+/m1/s1.
What are the key properties of 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 390.52 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 174225856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).