(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid

C21H27NO7 — CID 101347895

IUPAC(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid
SMILESCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C21H27NO7/c1-3-8-16(18(20(25)26)29-14(2)23)19(24)22-12-7-11-17(22)21(27)28-13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,3,7-8,11-13H2,1-2H3,(H,25,26)/t16-,17+,18+/m1/s1
InChIKeyZSWLLAYNMBJAOJ-SQNIBIBYSA-N
MW405.45 g/mol
LogP2.15
Rot. Bonds9

About (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid

(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid (PubChem CID 101347895) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid
PubChem CID101347895
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid
SMILESCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](OC(C)=O)C(=O)O
InChIInChI=1S/C21H27NO7/c1-3-8-16(18(20(25)26)29-14(2)23)19(24)22-12-7-11-17(22)21(27)28-13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,3,7-8,11-13H2,1-2H3,(H,25,26)/t16-,17+,18+/m1/s1
InChIKeyZSWLLAYNMBJAOJ-SQNIBIBYSA-N
XLogP2.15
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate
CID 22850133
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-butyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-methyl-pentanoic acid
CID 44367031
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propyl)-methyl-carbamoyl]-3-hydroxy-pentanoyl}-methyl-amino)-3-methyl-butyric acid
CID 44366952
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-methyl-propyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-methyl-butyric acid
CID 44367030
2-[[(2R,4S,5R)-6-[(1-carboxy-2-methylpropyl)-methylamino]-4-hydroxy-6-oxo-2,5-bis(phenylmethoxy)hexanoyl]-methylamino]-3-methylbutanoic acid
CID 44367287
2-({2,5-Bis-benzyloxy-5-[(1-carboxy-2-hydroxy-propyl)-methyl-carbamoyl]-3,4-dihydroxy-pentanoyl}-methyl-amino)-3-hydroxy-butyric acid
CID 44367311
1-[2-(1-Carboxy-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459545
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
(2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10365511
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036321
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 14036322

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid?
The IUPAC name of (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid (CID 101347895) is (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid.
What is the SMILES notation for (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid?
The canonical SMILES for (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid is CCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)[C@H](OC(C)=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid?
The InChIKey is ZSWLLAYNMBJAOJ-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H27NO7/c1-3-8-16(18(20(25)26)29-14(2)23)19(24)22-12-7-11-17(22)21(27)28-13-15-9-5-4-6-10-15/h4-6,9-10,16-18H,3,7-8,11-13H2,1-2H3,(H,25,26)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid?
(2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid has a molecular weight of 405.45 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-acetyloxy-3-[(2S)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]hexanoic acid is sourced from PubChem (CID 101347895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).