(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

C19H25N3O6 — CID 16738323

IUPAC(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)28-18(27)20-10-15(23)22-11-13(9-14(22)17(25)26)21-16(24)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)/t13-,14+/m1/s1
InChIKeyKPGGKSWVSBIMSD-KGLIPLIRSA-N
MW391.42 g/mol
LogP1.00
Rot. Bonds5

About (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 16738323) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID16738323
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25N3O6/c1-19(2,3)28-18(27)20-10-15(23)22-11-13(9-14(22)17(25)26)21-16(24)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)/t13-,14+/m1/s1
InChIKeyKPGGKSWVSBIMSD-KGLIPLIRSA-N
XLogP1.00
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 16738323) is (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KPGGKSWVSBIMSD-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-19(2,3)28-18(27)20-10-15(23)22-11-13(9-14(22)17(25)26)21-16(24)12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,27)(H,21,24)(H,25,26)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16738323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).