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

C18H23N3O6 — CID 172866441

IUPAC(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(N=O)[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O6/c1-12(16(22)20-11-5-8-14(20)17(23)24)21(19-27)15(18(25)26)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,23,24)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyCVPZZKOCKKESHK-QEJZJMRPSA-N
MW377.40 g/mol
LogP1.52
Rot. Bonds9

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

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 172866441) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID172866441
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(N=O)[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C18H23N3O6/c1-12(16(22)20-11-5-8-14(20)17(23)24)21(19-27)15(18(25)26)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,23,24)(H,25,26)/t12-,14-,15-/m0/s1
InChIKeyCVPZZKOCKKESHK-QEJZJMRPSA-N
XLogP1.52
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57393223
(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57264003
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-ethylamino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]pyrrolidine-2-carboxylic acid
CID 158306884
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
(2S)-1-[(2S)-6-amino-2-[tert-butyl-[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 59825302
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-nitrosoamino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 171380609

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid (CID 172866441) is (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N(N=O)[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CVPZZKOCKKESHK-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-12(16(22)20-11-5-8-14(20)17(23)24)21(19-27)15(18(25)26)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11H2,1H3,(H,23,24)(H,25,26)/t12-,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]-nitrosoamino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172866441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).