(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid

C11H18N2O4 — CID 119365379

IUPAC(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-4-9(14)12-7-10(15)13-6-3-5-8(13)11(16)17/h8H,2-7H2,1H3,(H,12,14)(H,16,17)/t8-/m0/s1
InChIKeyTUYNWGHNYDVMHT-QMMMGPOBSA-N
MW242.27 g/mol
LogP-0.02
Rot. Bonds5

About (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365379) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119365379
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESCCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H18N2O4/c1-2-4-9(14)12-7-10(15)13-6-3-5-8(13)11(16)17/h8H,2-7H2,1H3,(H,12,14)(H,16,17)/t8-/m0/s1
InChIKeyTUYNWGHNYDVMHT-QMMMGPOBSA-N
XLogP-0.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methylpentanoylamino)acetyl]piperidine-2-carboxylic acid
CID 119176267
1-[5-(ethylamino)-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 119355725
N-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]butanamide
CID 119651064
(2S)-1-[2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 46182782
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
CID 160598111
CID 160598111
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-[2-(2,2-dimethylpropanoylamino)acetyl]piperidine-2-carboxylic acid
CID 43356114
(2S)-1-[2-(cyclopropylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 61174194
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]butanamide;hydrochloride
CID 119468639
cyclohexane;methane;1-[2-(methoxyamino)acetyl]pyrrolidine-2-carboxylic acid;propane
CID 143581071

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 119365379) is (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid is CCCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TUYNWGHNYDVMHT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-4-9(14)12-7-10(15)13-6-3-5-8(13)11(16)17/h8H,2-7H2,1H3,(H,12,14)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 242.27 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).