(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

C16H28N2O5 — CID 58663929

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C16H28N2O5/c1-9(2)13(17-10(3)19)14(20)18-8-11(23-16(4,5)6)7-12(18)15(21)22/h9,11-13H,7-8H2,1-6H3,(H,17,19)(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyHRZHRAQNRNOARU-AGIUHOORSA-N
MW328.41 g/mol
LogP1.02
Rot. Bonds5

About (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (PubChem CID 58663929) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
PubChem CID58663929
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C16H28N2O5/c1-9(2)13(17-10(3)19)14(20)18-8-11(23-16(4,5)6)7-12(18)15(21)22/h9,11-13H,7-8H2,1-6H3,(H,17,19)(H,21,22)/t11-,12+,13+/m1/s1
InChIKeyHRZHRAQNRNOARU-AGIUHOORSA-N
XLogP1.02
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-(2-acetamido-3-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857479
CID 23435303
CID 23435303
(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylpyrrolidine-2-carboxylic acid
CID 50999186
(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 123195717
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-[4-oxo-4-(prop-2-ynylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 155788478
(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 22881982
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 10025777
tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
CID 59992849
4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 175150377
1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61159404
(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 22822683
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid (CID 58663929) is (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is CC(=O)N[C@H](C(=O)N1C[C@H](OC(C)(C)C)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?
The InChIKey is HRZHRAQNRNOARU-AGIUHOORSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-9(2)13(17-10(3)19)14(20)18-8-11(23-16(4,5)6)7-12(18)15(21)22/h9,11-13H,7-8H2,1-6H3,(H,17,19)(H,21,22)/t11-,12+,13+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58663929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).