(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid

C22H24N2O6 — CID 68577473

IUPAC(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid
SMILESO=C(O)[C@H](C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1CCNC1
InChIInChI=1S/C22H24N2O6/c25-20(26)19(21(27)29-14-16-7-3-1-4-8-16)24(18-11-12-23-13-18)22(28)30-15-17-9-5-2-6-10-17/h1-10,18-19,23H,11-15H2,(H,25,26)/t18?,19-/m1/s1
InChIKeyGCWGAVBMZNQCDV-MUMRKEEXSA-N
MW412.44 g/mol
LogP2.18
Rot. Bonds8

About (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid

(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid (PubChem CID 68577473) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid
PubChem CID68577473
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid
SMILESO=C(O)[C@H](C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1CCNC1
InChIInChI=1S/C22H24N2O6/c25-20(26)19(21(27)29-14-16-7-3-1-4-8-16)24(18-11-12-23-13-18)22(28)30-15-17-9-5-2-6-10-17/h1-10,18-19,23H,11-15H2,(H,25,26)/t18?,19-/m1/s1
InChIKeyGCWGAVBMZNQCDV-MUMRKEEXSA-N
XLogP2.18
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(3R)-piperidin-3-yl]-N-propan-2-ylcarbamate
CID 66569385
benzyl N-butan-2-yl-N-piperidin-4-ylcarbamate
CID 18677686
benzyl 2-methyl-3-[methyl(pyrrolidin-3-yl)amino]propanoate
CID 106484429
benzyl N-cyclopropyl-N-[(3S)-piperidin-3-yl]carbamate
CID 66569398
benzyl N-(2-hydroxyethyl)-N-piperidin-4-ylcarbamate
CID 171068971
benzyl 2-amino-2-pyrrolidin-3-ylacetate
CID 71302808
benzyl N-[1-(2,6-dimethylpyrimidin-4-yl)ethyl]-N-piperidin-4-ylcarbamate
CID 66798661
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
benzyl N-methyl-N-piperidin-4-ylcarbamate;2,2,2-trifluoroacetic acid
CID 118077491
benzyl N-[(3R,5R)-5-hydroxypiperidin-3-yl]-N-methylcarbamate
CID 129231388
N-methyl-2-phenylmethoxy-N-pyrrolidin-3-ylacetamide
CID 119552002
benzyl 2-(pyrrolidin-3-ylamino)propanoate
CID 19853358

Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid?
The IUPAC name of (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid (CID 68577473) is (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid?
The canonical SMILES for (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid is O=C(O)[C@H](C(=O)OCc1ccccc1)N(C(=O)OCc1ccccc1)C1CCNC1.
What is the InChIKey of (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid?
The InChIKey is GCWGAVBMZNQCDV-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-20(26)19(21(27)29-14-16-7-3-1-4-8-16)24(18-11-12-23-13-18)22(28)30-15-17-9-5-2-6-10-17/h1-10,18-19,23H,11-15H2,(H,25,26)/t18?,19-/m1/s1.
What are the key properties of (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid?
(2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-3-phenylmethoxy-2-[phenylmethoxycarbonyl(pyrrolidin-3-yl)amino]propanoic acid is sourced from PubChem (CID 68577473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).