propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate

C19H27NO4 — CID 102238913

IUPACpropan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](NC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-13(2)24-19(23)17(21)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15-17,21H,4,7-8,11-12H2,1-2H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyFCOQKKDJDVTOAS-DLBZAZTESA-N
MW333.43 g/mol
LogP2.74
Rot. Bonds6

About propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate

propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate (PubChem CID 102238913) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID102238913
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namepropan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate
SMILESCC(C)OC(=O)[C@H](O)[C@@H](NC(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-13(2)24-19(23)17(21)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15-17,21H,4,7-8,11-12H2,1-2H3,(H,20,22)/t16-,17+/m0/s1
InChIKeyFCOQKKDJDVTOAS-DLBZAZTESA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate with MolForge

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Related Compounds

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(S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyrylamino)-4-methyl-pentanoic acid
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Bestatin Methyl Ester
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Phebestin
CID 3075601
N-Benzoyl-3-phenylisoserine, (2R,3S)-
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[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-hydroxy-2,2-diphenylacetate
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2-[1-(2-Carboxy-2-hydroxy-ethylcarbamoyl)-2-phenyl-ethylamino]-4-phenyl-butyric acid
CID 9888002

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate (CID 102238913) is propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate is CC(C)OC(=O)[C@H](O)[C@@H](NC(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate?
The InChIKey is FCOQKKDJDVTOAS-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27NO4/c1-13(2)24-19(23)17(21)16(14-9-5-3-6-10-14)20-18(22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15-17,21H,4,7-8,11-12H2,1-2H3,(H,20,22)/t16-,17+/m0/s1.
What are the key properties of propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate?
propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate has a molecular weight of 333.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R,3S)-3-(cyclohexanecarbonylamino)-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 102238913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).