(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid

C26H39NO5 — CID 10983144

IUPAC(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](Cc2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C26H39NO5/c1-25(2,3)32-24(30)27-21(17-19-14-10-7-11-15-19)22(31-26(27,4)5)20(23(28)29)16-18-12-8-6-9-13-18/h6,8-9,12-13,19-22H,7,10-11,14-17H2,1-5H3,(H,28,29)/t20-,21-,22-/m0/s1
InChIKeyANYMJPHKYMLEQO-FKBYEOEOSA-N
MW445.60 g/mol
LogP5.64
Rot. Bonds6

About (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid

(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid (PubChem CID 10983144) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid
PubChem CID10983144
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](Cc2ccccc2)C(=O)O)OC1(C)C
InChIInChI=1S/C26H39NO5/c1-25(2,3)32-24(30)27-21(17-19-14-10-7-11-15-19)22(31-26(27,4)5)20(23(28)29)16-18-12-8-6-9-13-18/h6,8-9,12-13,19-22H,7,10-11,14-17H2,1-5H3,(H,28,29)/t20-,21-,22-/m0/s1
InChIKeyANYMJPHKYMLEQO-FKBYEOEOSA-N
XLogP5.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid (CID 10983144) is (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](Cc2ccccc2)C(=O)O)OC1(C)C.
What is the InChIKey of (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid?
The InChIKey is ANYMJPHKYMLEQO-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H39NO5/c1-25(2,3)32-24(30)27-21(17-19-14-10-7-11-15-19)22(31-26(27,4)5)20(23(28)29)16-18-12-8-6-9-13-18/h6,8-9,12-13,19-22H,7,10-11,14-17H2,1-5H3,(H,28,29)/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid?
(2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid has a molecular weight of 445.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 10983144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).