(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

C17H22N2O4 — CID 54268836

IUPAC(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12(16(21)19-11-5-8-14(19)17(22)23)18-15(20)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)(H,22,23)/t12-,14-/m0/s1
InChIKeyRISACPRBCPWNOW-JSGCOSHPSA-N
MW318.37 g/mol
LogP1.20
Rot. Bonds6

About (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54268836) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54268836
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H22N2O4/c1-12(16(21)19-11-5-8-14(19)17(22)23)18-15(20)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)(H,22,23)/t12-,14-/m0/s1
InChIKeyRISACPRBCPWNOW-JSGCOSHPSA-N
XLogP1.20
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
(2R)-1-(2-benzamidopropanoyl)pyrrolidine-2-carboxylic acid
CID 78920023
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[(2S)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 172641445
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
(2S)-1-[(2S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 175834842

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 54268836) is (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RISACPRBCPWNOW-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(16(21)19-11-5-8-14(19)17(22)23)18-15(20)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,20)(H,22,23)/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.37 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(3-phenylpropanoylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54268836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).