(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

C22H28N2O7 — CID 10365511

IUPAC(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O7/c1-13(2)11-15(23-19(25)17-18(31-17)21(27)28)20(26)24-10-6-9-16(24)22(29)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3,(H,23,25)(H,27,28)/t15-,16-,17-,18-/m0/s1
InChIKeyUIUFIRMBJPXIHM-XSLAGTTESA-N
MW432.47 g/mol
LogP1.10
Rot. Bonds9

About (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 10365511) has the molecular formula C22H28N2O7 and a molecular weight of 432.47 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
PubChem CID10365511
Molecular FormulaC22H28N2O7
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O7/c1-13(2)11-15(23-19(25)17-18(31-17)21(27)28)20(26)24-10-6-9-16(24)22(29)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3,(H,23,25)(H,27,28)/t15-,16-,17-,18-/m0/s1
InChIKeyUIUFIRMBJPXIHM-XSLAGTTESA-N
XLogP1.10
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-4-methyl-2-[[(2R,4S)-2,4,5-trimethyl-3-oxohexanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate
CID 59680886
benzyl (2S)-1-[(2S)-2-[[(4S)-4-amino-2,5-dimethyl-3-oxohexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680828
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-2-[[(2S)-1-[[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 129449829
benzyl (2S)-1-[(2S)-2-[[(2S,6S,7R,8S)-7-amino-6-hydroxy-8-methyl-4-oxo-2-propan-2-yldecanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 59680916
[(3S,4R,5S)-3-hydroxy-5-methyl-1-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]amino]-1-oxobutan-2-yl]oxy-1-oxoheptan-4-yl]azanium
CID 59680863
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
benzyl (2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 10416430
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid (CID 10365511) is (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is UIUFIRMBJPXIHM-XSLAGTTESA-N. The full InChI is InChI=1S/C22H28N2O7/c1-13(2)11-15(23-19(25)17-18(31-17)21(27)28)20(26)24-10-6-9-16(24)22(29)30-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-18H,6,9-12H2,1-2H3,(H,23,25)(H,27,28)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 10365511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).