2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid

C21H34N2O5 — CID 38028864

IUPAC2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid
SMILESCC1=C[C@@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C21H34N2O5/c1-14(2)18-9-16(10-20(25)23-6-4-5-7-23)15(3)8-17(18)11-22-19(24)12-28-13-21(26)27/h8,14,16-18H,4-7,9-13H2,1-3H3,(H,22,24)(H,26,27)/t16-,17-,18-/m0/s1
InChIKeyGLJKOEMKENEXGO-BZSNNMDCSA-N
MW394.51 g/mol
LogP2.07
Rot. Bonds9

About 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid

2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid (PubChem CID 38028864) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid
PubChem CID38028864
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid
SMILESCC1=C[C@@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1
InChIInChI=1S/C21H34N2O5/c1-14(2)18-9-16(10-20(25)23-6-4-5-7-23)15(3)8-17(18)11-22-19(24)12-28-13-21(26)27/h8,14,16-18H,4-7,9-13H2,1-3H3,(H,22,24)(H,26,27)/t16-,17-,18-/m0/s1
InChIKeyGLJKOEMKENEXGO-BZSNNMDCSA-N
XLogP2.07
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid (CID 38028864) is 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid is CC1=C[C@@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCCC1.
What is the InChIKey of 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid?
The InChIKey is GLJKOEMKENEXGO-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-14(2)18-9-16(10-20(25)23-6-4-5-7-23)15(3)8-17(18)11-22-19(24)12-28-13-21(26)27/h8,14,16-18H,4-7,9-13H2,1-3H3,(H,22,24)(H,26,27)/t16-,17-,18-/m0/s1.
What are the key properties of 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid?
2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 394.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4S,6S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 38028864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).