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

C18H24N2O5 — CID 13105154

IUPAC(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14?,15-/m0/s1
InChIKeyLZFZMUMEGBBDTC-JDLVMGNASA-N
MW348.40 g/mol
LogP1.13
Rot. Bonds8

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

(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13105154) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13105154
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14?,15-/m0/s1
InChIKeyLZFZMUMEGBBDTC-JDLVMGNASA-N
XLogP1.13
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 13105154) is (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LZFZMUMEGBBDTC-JDLVMGNASA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14?,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13105154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).