(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C13H24ClN3O4 — CID 119910417

IUPAC(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCCNC(=O)CN(C)C(=O)CN1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C13H23N3O4.ClH/c1-3-6-14-11(17)8-15(2)12(18)9-16-7-4-5-10(16)13(19)20;/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);1H/t10-;/m0./s1
InChIKeyHWNIVSNXJOZVKN-PPHPATTJSA-N
MW321.81 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119910417) has the molecular formula C13H24ClN3O4 and a molecular weight of 321.81 g/mol. Its IUPAC name is (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119910417
Molecular FormulaC13H24ClN3O4
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCCCNC(=O)CN(C)C(=O)CN1CCC[C@H]1C(=O)O.Cl
InChIInChI=1S/C13H23N3O4.ClH/c1-3-6-14-11(17)8-15(2)12(18)9-16-7-4-5-10(16)13(19)20;/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);1H/t10-;/m0./s1
InChIKeyHWNIVSNXJOZVKN-PPHPATTJSA-N
XLogP-0.06
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 134031706
2-[2-(aminomethyl)piperidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide;hydrochloride
CID 119916207
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 60690448
1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
CID 64564538
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 62466919
2-(3-formylpiperidin-1-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 62655482
1-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909272
1-[2-(dimethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441016
2-(3-aminoazetidin-1-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 65245071
N-methyl-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 134055105
1-[2-(diethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441021
1-[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031058

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119910417) is (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is CCCNC(=O)CN(C)C(=O)CN1CCC[C@H]1C(=O)O.Cl.
What is the InChIKey of (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is HWNIVSNXJOZVKN-PPHPATTJSA-N. The full InChI is InChI=1S/C13H23N3O4.ClH/c1-3-6-14-11(17)8-15(2)12(18)9-16-7-4-5-10(16)13(19)20;/h10H,3-9H2,1-2H3,(H,14,17)(H,19,20);1H/t10-;/m0./s1.
What are the key properties of (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119910417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).