(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

C19H35N3O5S — CID 57023485

IUPAC(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@H](CSCC(N)=O)N(C[C@@H]1CCCN1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)9-15(11-28-12-16(20)23)22(18(26)27-19(3,4)5)10-14-7-6-8-21(14)17(24)25/h13-15H,6-12H2,1-5H3,(H2,20,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyHFKTZDMSWBQOIR-LSDHHAIUSA-N
MW417.57 g/mol
LogP3.00
Rot. Bonds9

About (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 57023485) has the molecular formula C19H35N3O5S and a molecular weight of 417.57 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID57023485
Molecular FormulaC19H35N3O5S
Molecular Weight417.57 g/mol
Exact Mass417.23
IUPAC Name(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@H](CSCC(N)=O)N(C[C@@H]1CCCN1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O5S/c1-13(2)9-15(11-28-12-16(20)23)22(18(26)27-19(3,4)5)10-14-7-6-8-21(14)17(24)25/h13-15H,6-12H2,1-5H3,(H2,20,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyHFKTZDMSWBQOIR-LSDHHAIUSA-N
XLogP3.00
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 57023485) is (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)C[C@H](CSCC(N)=O)N(C[C@@H]1CCCN1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HFKTZDMSWBQOIR-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H35N3O5S/c1-13(2)9-15(11-28-12-16(20)23)22(18(26)27-19(3,4)5)10-14-7-6-8-21(14)17(24)25/h13-15H,6-12H2,1-5H3,(H2,20,23)(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 417.57 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57023485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).