(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid

C17H22BrN3O4 — CID 90399844

IUPAC(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C17H22BrN3O4/c1-9(2)14(16(23)24)21-10(3)8-13(15(21)22)20-17(25)19-12-6-4-11(18)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3,(H,23,24)(H2,19,20,25)/t10?,13-,14-/m0/s1
InChIKeyAMJIEZUKPGXQGH-RYQGGHCKSA-N
MW412.28 g/mol
LogP2.67
Rot. Bonds5

About (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid

(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 90399844) has the molecular formula C17H22BrN3O4 and a molecular weight of 412.28 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
PubChem CID90399844
Molecular FormulaC17H22BrN3O4
Molecular Weight412.28 g/mol
Exact Mass411.08
IUPAC Name(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C
InChIInChI=1S/C17H22BrN3O4/c1-9(2)14(16(23)24)21-10(3)8-13(15(21)22)20-17(25)19-12-6-4-11(18)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3,(H,23,24)(H2,19,20,25)/t10?,13-,14-/m0/s1
InChIKeyAMJIEZUKPGXQGH-RYQGGHCKSA-N
XLogP2.67
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid (CID 90399844) is (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)CC1C.
What is the InChIKey of (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
The InChIKey is AMJIEZUKPGXQGH-RYQGGHCKSA-N. The full InChI is InChI=1S/C17H22BrN3O4/c1-9(2)14(16(23)24)21-10(3)8-13(15(21)22)20-17(25)19-12-6-4-11(18)5-7-12/h4-7,9-10,13-14H,8H2,1-3H3,(H,23,24)(H2,19,20,25)/t10?,13-,14-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid?
(2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 412.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-[(4-bromophenyl)carbamoylamino]-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 90399844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).