(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C18H30N2O6 — CID 70267320

IUPAC(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30N2O6/c1-18(2,3)26-17(25)19-14(11-7-5-4-6-8-11)15(22)20-10-12(21)9-13(20)16(23)24/h11-14,21H,4-10H2,1-3H3,(H,19,25)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyUDFONAUAHUMNBB-RDBSUJKOSA-N
MW370.45 g/mol
LogP1.51
Rot. Bonds4

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 70267320) has the molecular formula C18H30N2O6 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID70267320
Molecular FormulaC18H30N2O6
Molecular Weight370.45 g/mol
Exact Mass370.21
IUPAC Name(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C1CCCCC1
InChIInChI=1S/C18H30N2O6/c1-18(2,3)26-17(25)19-14(11-7-5-4-6-8-11)15(22)20-10-12(21)9-13(20)16(23)24/h11-14,21H,4-10H2,1-3H3,(H,19,25)(H,23,24)/t12-,13+,14+/m1/s1
InChIKeyUDFONAUAHUMNBB-RDBSUJKOSA-N
XLogP1.51
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 70267320) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)O)C1CCCCC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is UDFONAUAHUMNBB-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H30N2O6/c1-18(2,3)26-17(25)19-14(11-7-5-4-6-8-11)15(22)20-10-12(21)9-13(20)16(23)24/h11-14,21H,4-10H2,1-3H3,(H,19,25)(H,23,24)/t12-,13+,14+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).