(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

C20H29N3O5 — CID 14309035

IUPAC(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H29N3O5/c21-12-4-8-15(18(24)23-13-5-9-17(23)20(27)28)22-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13,21H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyOZPFXIPKGLHUDK-ULQDDVLXSA-N
MW391.47 g/mol
LogP0.85
Rot. Bonds11

About (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14309035) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14309035
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H29N3O5/c21-12-4-8-15(18(24)23-13-5-9-17(23)20(27)28)22-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13,21H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1
InChIKeyOZPFXIPKGLHUDK-ULQDDVLXSA-N
XLogP0.85
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]-6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 71749825
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 160771342
(2S)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70536531

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid (CID 14309035) is (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is NCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OZPFXIPKGLHUDK-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H29N3O5/c21-12-4-8-15(18(24)23-13-5-9-17(23)20(27)28)22-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13,21H2,(H,25,26)(H,27,28)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 391.47 g/mol, XLogP of 0.85, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14309035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).