(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid

C17H30N2O4 — CID 101179997

IUPAC(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C\[C@H]1C[C@@H](C(=O)O)N[C@@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C17H30N2O4/c1-6-8-12-10-13(16(21)22)19-14(12)15(18-11(3)20)17(4,23-5)9-7-2/h6,8,12-15,19H,7,9-10H2,1-5H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14-,15+,17-/m0/s1
InChIKeyUUVKABIGWGMYCE-NPNPRJFLSA-N
MW326.44 g/mol
LogP1.70
Rot. Bonds8

About (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid

(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid (PubChem CID 101179997) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
PubChem CID101179997
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
SMILESC/C=C\[C@H]1C[C@@H](C(=O)O)N[C@@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC
InChIInChI=1S/C17H30N2O4/c1-6-8-12-10-13(16(21)22)19-14(12)15(18-11(3)20)17(4,23-5)9-7-2/h6,8,12-15,19H,7,9-10H2,1-5H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14-,15+,17-/m0/s1
InChIKeyUUVKABIGWGMYCE-NPNPRJFLSA-N
XLogP1.70
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-prop-1-enylpyrrolidine-2-carboxylate
CID 91235140
N-[(1R,2S)-2-methoxy-2-methyl-1-[(2R,3S)-3-prop-1-enylpyrrolidin-2-yl]pentyl]acetamide
CID 91036341
(2R,4S)-5-(1-amino-2-methoxy-2-methylbutyl)-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 59911040
[(2S,4S,5R)-5-[(2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]prop-1-enyl]pyrrolidin-2-yl] formate
CID 164844479
ethyl (2S,4S,5R)-5-[(1S)-1-acetamido-2-ethylbutyl]-4-prop-1-enylpyrrolidine-2-carboxylate
CID 57036124
tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 159233316
(2S)-5-(1-acetamido-3-methylbutyl)-4-ethenylpyrrolidine-2-carboxylic acid
CID 70011890
5-formyl-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid
CID 142059042
(2R,4S,5R)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-propylpyrrolidine-2-carboxylic acid
CID 23384579
tert-butyl N-[(1R,2S)-2-methoxy-1-[(2R,3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-3-[(Z)-prop-1-enyl]pyrrolidin-2-yl]-2-methylpentyl]carbamate
CID 11420119
(2R,4R,5S)-5-[(1S)-1-acetamido-3-ethylpentyl]-4-aminopyrrolidine-2-carboxylic acid
CID 23384607
(2R,4S,5R)-5-[2-(1-acetamidobutylamino)ethyl]-4-ethenylpyrrolidine-2-carboxylic acid
CID 23384564

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid (CID 101179997) is (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid is C/C=C\[C@H]1C[C@@H](C(=O)O)N[C@@H]1[C@@H](NC(C)=O)[C@](C)(CCC)OC.
What is the InChIKey of (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UUVKABIGWGMYCE-NPNPRJFLSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-6-8-12-10-13(16(21)22)19-14(12)15(18-11(3)20)17(4,23-5)9-7-2/h6,8,12-15,19H,7,9-10H2,1-5H3,(H,18,20)(H,21,22)/b8-6-/t12-,13-,14-,15+,17-/m0/s1.
What are the key properties of (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid?
(2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.44 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-5-[(1R,2S)-1-acetamido-2-methoxy-2-methylpentyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101179997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).