(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid

C19H26N2O6 — CID 22822703

IUPAC(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O6/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15?,16-/m0/s1
InChIKeyKZBYYIITRHUGEK-WRFLBERSSA-N
MW378.43 g/mol
LogP0.75
Rot. Bonds9

About (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 22822703) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID22822703
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C19H26N2O6/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15?,16-/m0/s1
InChIKeyKZBYYIITRHUGEK-WRFLBERSSA-N
XLogP0.75
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-methoxy-1-[(2S)-2-[(1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70066747
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
(2S,4R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 14103064
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 67395242
(2S)-1-[(2S)-2-[(1-carboxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 70443369
(3S)-2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 59995727
2-[2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydrochloride
CID 56844151
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146
(4S)-3-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 13456357
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
2-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-8-oxa-2-azaspiro[4.5]decane-3-carboxylic acid
CID 67852369

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 22822703) is (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid is CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)NC(CCc2ccccc2)C(=O)O)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is KZBYYIITRHUGEK-WRFLBERSSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-12(17(22)21-11-14(27-2)10-16(21)19(25)26)20-15(18(23)24)9-8-13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,23,24)(H,25,26)/t12-,14+,15?,16-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 378.43 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22822703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).