(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C19H26N2O5 — CID 54561817

IUPAC(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-2-20(19(26)21-12-6-9-16(21)18(24)25)13-15(17(22)23)11-10-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,22,23)(H,24,25)/t15?,16-/m0/s1
InChIKeyZRBSWCGIGBMROX-LYKKTTPLSA-N
MW362.43 g/mol
LogP2.31
Rot. Bonds8

About (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54561817) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID54561817
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C19H26N2O5/c1-2-20(19(26)21-12-6-9-16(21)18(24)25)13-15(17(22)23)11-10-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,22,23)(H,24,25)/t15?,16-/m0/s1
InChIKeyZRBSWCGIGBMROX-LYKKTTPLSA-N
XLogP2.31
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
CID 54121581
(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14552305
1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172866441
(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57393223
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57264003
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61449819
(2S)-1-[ethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195285

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 54561817) is (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid is CCN(CC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZRBSWCGIGBMROX-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-2-20(19(26)21-12-6-9-16(21)18(24)25)13-15(17(22)23)11-10-14-7-4-3-5-8-14/h3-5,7-8,15-16H,2,6,9-13H2,1H3,(H,22,23)(H,24,25)/t15?,16-/m0/s1.
What are the key properties of (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54561817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).