(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid

C23H28N2O5 — CID 11618474

IUPAC(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1CC[C@@](NO)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28N2O5/c1-16(2)14-20(21(26)27)25-13-12-23(24-29,22(25)28)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,20,24,29H,12-15H2,1-2H3,(H,26,27)/t20-,23-/m1/s1
InChIKeyWIBDLQVHDIMTQL-NFBKMPQASA-N
MW412.49 g/mol
LogP3.17
Rot. Bonds9

About (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid

(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 11618474) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid
PubChem CID11618474
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1CC[C@@](NO)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIInChI=1S/C23H28N2O5/c1-16(2)14-20(21(26)27)25-13-12-23(24-29,22(25)28)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,20,24,29H,12-15H2,1-2H3,(H,26,27)/t20-,23-/m1/s1
InChIKeyWIBDLQVHDIMTQL-NFBKMPQASA-N
XLogP3.17
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid (CID 11618474) is (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1CC[C@@](NO)(c2ccc(OCc3ccccc3)cc2)C1=O.
What is the InChIKey of (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is WIBDLQVHDIMTQL-NFBKMPQASA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(2)14-20(21(26)27)25-13-12-23(24-29,22(25)28)18-8-10-19(11-9-18)30-15-17-6-4-3-5-7-17/h3-11,16,20,24,29H,12-15H2,1-2H3,(H,26,27)/t20-,23-/m1/s1.
What are the key properties of (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid?
(2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 412.49 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R)-3-(hydroxyamino)-2-oxo-3-(4-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 11618474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).