(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid

C17H31N3O3 — CID 90786839

IUPAC(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1(N(C)C(C)C)CC[C@H](N2CC[C@H](N)C2=O)C(C(=O)O)C1
InChIInChI=1S/C17H31N3O3/c1-5-17(19(4)11(2)3)8-6-14(12(10-17)16(22)23)20-9-7-13(18)15(20)21/h11-14H,5-10,18H2,1-4H3,(H,22,23)/t12?,13-,14-,17?/m0/s1
InChIKeyPNMCJDRRGQQQKA-CWVKQELPSA-N
MW325.45 g/mol
LogP1.29
Rot. Bonds5

About (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid

(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 90786839) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID90786839
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1(N(C)C(C)C)CC[C@H](N2CC[C@H](N)C2=O)C(C(=O)O)C1
InChIInChI=1S/C17H31N3O3/c1-5-17(19(4)11(2)3)8-6-14(12(10-17)16(22)23)20-9-7-13(18)15(20)21/h11-14H,5-10,18H2,1-4H3,(H,22,23)/t12?,13-,14-,17?/m0/s1
InChIKeyPNMCJDRRGQQQKA-CWVKQELPSA-N
XLogP1.29
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid (CID 90786839) is (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid is CCC1(N(C)C(C)C)CC[C@H](N2CC[C@H](N)C2=O)C(C(=O)O)C1.
What is the InChIKey of (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is PNMCJDRRGQQQKA-CWVKQELPSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-5-17(19(4)11(2)3)8-6-14(12(10-17)16(22)23)20-9-7-13(18)15(20)21/h11-14H,5-10,18H2,1-4H3,(H,22,23)/t12?,13-,14-,17?/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid?
(2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 325.45 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-5-ethyl-5-[methyl(propan-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90786839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).